PC-Compounds ::= {
{
id {
id cid 6435890
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264,
265
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
47,
47,
48,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
54,
54,
54,
56,
56,
57,
57,
57,
59,
59,
59,
60,
60,
60,
61,
61,
62,
62,
62,
63,
63,
63,
64,
65,
65,
66,
66,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
77,
77,
77,
78,
78,
79,
79,
79,
80,
80,
81,
81,
82,
82,
82,
83,
84,
84,
84,
85,
85,
85,
86,
86,
86,
87,
87,
87,
88,
89,
90,
90,
90,
91,
92,
92,
93,
93,
94,
94,
94,
95,
95,
95,
96,
97,
97,
97,
98,
98,
99,
99,
100,
100,
100,
101,
101,
101,
102,
102,
103,
103,
103,
104,
104,
105,
105,
105,
106,
106,
107,
107,
108,
108,
108,
109,
109,
109,
110,
110,
110,
111,
111,
111,
112,
112,
113,
113,
114,
114,
115,
115,
116,
116,
117,
117,
118,
118,
118,
119,
119,
119,
120,
120,
120,
121,
121,
121,
122,
122,
122,
123,
123,
123
},
aid2 {
31,
47,
32,
51,
36,
45,
36,
50,
39,
55,
29,
153,
42,
56,
30,
155,
43,
58,
42,
59,
35,
172,
38,
178,
55,
58,
79,
92,
84,
93,
92,
102,
93,
104,
94,
106,
97,
107,
96,
118,
98,
120,
106,
115,
107,
117,
112,
122,
113,
123,
114,
258,
116,
259,
31,
33,
37,
32,
34,
40,
35,
124,
38,
125,
46,
55,
126,
52,
58,
127,
48,
128,
41,
61,
47,
66,
53,
129,
41,
44,
130,
51,
67,
131,
132,
49,
65,
49,
54,
133,
45,
134,
135,
63,
136,
48,
137,
138,
139,
70,
140,
141,
57,
60,
142,
143,
144,
53,
145,
72,
56,
146,
147,
68,
148,
64,
74,
149,
62,
69,
150,
73,
75,
151,
64,
152,
71,
77,
154,
76,
156,
157,
158,
71,
159,
78,
160,
81,
161,
80,
162,
163,
85,
86,
164,
165,
166,
167,
168,
169,
170,
171,
90,
173,
174,
175,
176,
177,
179,
180,
181,
83,
182,
183,
184,
185,
89,
186,
82,
83,
187,
88,
188,
91,
189,
89,
100,
190,
101,
87,
88,
191,
192,
193,
194,
195,
196,
197,
91,
103,
198,
105,
199,
200,
201,
202,
203,
95,
204,
99,
205,
96,
102,
206,
96,
207,
208,
209,
98,
104,
210,
99,
211,
212,
213,
214,
215,
216,
217,
218,
219,
108,
220,
221,
222,
223,
110,
224,
225,
226,
227,
109,
228,
111,
229,
230,
231,
232,
112,
233,
234,
235,
236,
237,
113,
238,
239,
114,
240,
116,
241,
115,
242,
119,
243,
117,
244,
121,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256,
257,
260,
261,
262,
263,
264,
265
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 6,
top 31,
bottom 33,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 8,
top 32,
bottom 34,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 1,
top 29,
bottom 35,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 2,
top 30,
bottom 38,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 29,
top 46,
bottom 55,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 30,
top 52,
bottom 58,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 11,
top 31,
bottom 48,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 3,
top 41,
bottom 4,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 12,
top 32,
bottom 53,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 5,
top 44,
bottom 41,
below 130,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 7,
top 49,
bottom 10,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 9,
top 54,
bottom 49,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 3,
top 44,
bottom 63,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 4,
top 57,
bottom 60,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 7,
top 54,
bottom 68,
below 148,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 50,
top 74,
bottom 64,
below 149,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 10,
top 62,
bottom 69,
below 150,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 50,
top 73,
bottom 75,
below 151,
parity any,
type tetrahedral
},
tetrahedral {
center 62,
above 59,
top 77,
bottom 71,
below 154,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 79,
above 15,
top 82,
bottom 83,
below 187,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 79,
top 100,
bottom 89,
below 190,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 16,
top 87,
bottom 88,
below 191,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 87,
above 84,
top 103,
bottom 91,
below 198,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 92,
above 15,
top 95,
bottom 17,
below 204,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 93,
above 16,
top 99,
bottom 18,
below 205,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 94,
above 19,
top 102,
bottom 96,
below 206,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 96,
above 21,
top 95,
bottom 94,
below 209,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 97,
above 20,
top 104,
bottom 98,
below 210,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 98,
above 22,
top 99,
bottom 97,
below 211,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 102,
above 17,
top 108,
bottom 94,
below 220,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 104,
above 18,
top 110,
bottom 97,
below 224,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 106,
above 19,
top 109,
bottom 23,
below 228,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 107,
above 20,
top 111,
bottom 24,
below 229,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 112,
above 25,
top 109,
bottom 114,
below 240,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 113,
above 26,
top 111,
bottom 116,
below 241,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 114,
above 27,
top 115,
bottom 112,
below 242,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 115,
above 23,
top 119,
bottom 114,
below 243,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 116,
above 28,
top 117,
bottom 113,
below 244,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 117,
above 24,
top 121,
bottom 116,
below 245,
parity counterclockwise,
type tetrahedral
},
planar {
left 37,
ltop 29,
lbottom 47,
right 66,
rtop 160,
rbottom 78,
parity opposite,
type planar
},
planar {
left 40,
ltop 30,
lbottom 51,
right 67,
rtop 161,
rbottom 81,
parity opposite,
type planar
},
planar {
left 76,
ltop 63,
lbottom 182,
right 83,
rtop 101,
rbottom 79,
parity opposite,
type planar
},
planar {
left 78,
ltop 66,
lbottom 186,
right 89,
rtop 199,
rbottom 82,
parity opposite,
type planar
},
planar {
left 80,
ltop 68,
lbottom 188,
right 88,
rtop 105,
rbottom 84,
parity opposite,
type planar
},
planar {
left 81,
ltop 67,
lbottom 189,
right 91,
rtop 203,
rbottom 87,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
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style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
29,
30,
31,
32,
33,
34,
35,
36,
38,
39,
42,
43,
45,
50,
56,
57,
59,
60,
62,
79,
82,
84,
87,
92,
93,
94,
96,
97,
98,
102,
104,
106,
107,
112,
113,
114,
115,
116,
117
},
aid2 {
6,
8,
124,
125,
126,
127,
11,
4,
12,
130,
10,
133,
136,
60,
148,
74,
69,
75,
77,
15,
100,
16,
103,
15,
16,
19,
21,
20,
22,
108,
110,
19,
20,
25,
26,
27,
119,
28,
121
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 343, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 28
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 15
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07C3E000000000000000000000000000001224000002448
91224000000040000000001A00000800000D54B08003020800000600880220D208000000002000
0008080100000819141600210022500005E0000FB003CAECECCE80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21
'R,24'S)-21',24'-dihydroxy-12
'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran
-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-2-isopropyl-3,11',13',22
'-tetramethyl-spiro[2,3-dihydropyran-6,6
'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2
'-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24
'-dihydroxy-12
'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran
-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3,11',13',22
'-tetramethyl-2-sec-butyl-spiro[2,3-dihydropyran-6,6
'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2
'-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21
'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12
'-[[(2R,4S,5S,6S)-5-[[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]
-4-methoxy-6-methyl-2-oxanyl]oxy]-3,11',13',22'-tetramethyl-2
'-spiro[2,3-dihydropyran-6,6
'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]on
e;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24
'-dihydroxy-12
'-[[(2R,4S,5S,6S)-5-[[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]
-4-methoxy-6-methyl-2-oxanyl]oxy]-3,11',13',22'-tetramethyl-2-propan-2-yl-2
'-spiro[2,3-dihydropyran-6,6
'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1'R,2R,3S,4'S,6S
,8'R,10'E,12'S,13'S,14&apo
s;E,16'E,20'R,21'R,24'S
)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5
S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-meth
oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',
22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[1
5.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2&apos
;-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16&
apos;E,20'R,21'R,24'S)-21',24&
apos;-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S<
/I>,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4
-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-prop
an-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14
,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21
'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12
'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-
methoxy-6-methyloxan-2-yl]oxy-3,11',13',22
'-tetramethylspiro[2,3-dihydropyran-6,6
'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2
'-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24
'-dihydroxy-12
'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-
methoxy-6-methyloxan-2-yl]oxy-3,11',13',22
'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6
'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2
'-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21
'R,24'S)-2-butan-2-yl-12
'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan
-2-yl]oxy-6-methyl-oxan-2-yl]oxy-3,11',13',22'-tetramethyl-21',24
'-bis(oxidanyl)spiro[2,3-dihydropyran-6,6
'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2
'-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12
'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan
-2-yl]oxy-6-methyl-oxan-2-yl]oxy-3,11',13',22'-tetramethyl-21',24
'-bis(oxidanyl)-2-propan-2-yl-spiro[2,3-dihydropyran-6,6
'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2
'-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21
'R,24'S)-21',24'-dihydroxy-12
'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran
-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-2-isopropyl-3,11',13',22
'-tetramethyl-spiro[2,3-dihydropyran-6,6
'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2
'-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24
'-dihydroxy-12
'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran
-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3,11',13',22
'-tetramethyl-2-sec-butyl-spiro[2,3-dihydropyran-6,6
'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2
'-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C48H72O14.C47H70O14/c1-11-25(2)43-28(5)17-18-47(6
2-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-3
5(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(
50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25
(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(5
3-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,17-19,25-26,28,30-
31,33-45,49-50,52H,11,16,20-24H2,1-10H3;11-14,16-18,24-25,27,29-30,32-44,48-49
,51H,15,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25?,26-,28-
,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,2
9-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IBSREHMXUMOFBB-MVGRHBATSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1731.97211870"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C95H142O28"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1732.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C
5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C.CC1C=CC=C2COC3C2(C(
C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=C
C(C(O7)C(C)C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[
C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C
[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C.C[C@H]1
/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H
]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C
)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 34, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1730.96876387"
}
},
count {
heavy-atom 123,
atom-chiral 39,
atom-chiral-def 38,
atom-chiral-undef 1,
bond-chiral 6,
bond-chiral-def 6,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}