PC-Compounds ::= {
{
id {
id cid 24846002
},
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
},
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,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
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
}
},
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,
13,
14,
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,
28,
28,
29,
29,
30,
30,
31,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
41,
41,
42,
42,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
71,
71,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
76,
77,
78,
79,
79,
80,
80,
81,
82,
82,
82,
83,
83,
84,
84,
85,
85,
85,
86,
87,
87,
88,
88,
88,
89,
89,
90,
90,
92,
92,
93,
93,
93,
94,
94,
95,
95,
95,
96,
96,
96,
97,
97,
98,
98,
99,
99,
100,
100,
101,
101,
102,
103,
104,
107,
108,
108,
109,
109,
110,
110,
111,
111,
111,
112,
112,
113,
113,
113,
114,
114,
115,
116,
116,
117,
118,
119,
119,
119,
120,
121,
122,
122,
123,
123,
124,
124,
125,
125,
126,
127,
127,
128,
128,
130,
133,
133,
134,
134,
135,
136,
137,
138,
139,
139,
140,
140,
140,
141,
141,
142,
142,
143,
144,
144,
145,
146
},
aid2 {
54,
55,
55,
61,
60,
62,
53,
63,
56,
166,
57,
167,
62,
75,
58,
169,
59,
170,
64,
68,
63,
71,
68,
74,
65,
176,
66,
177,
67,
178,
69,
182,
70,
183,
72,
184,
73,
185,
77,
90,
78,
94,
86,
87,
86,
88,
84,
215,
99,
102,
102,
117,
91,
96,
229,
97,
230,
98,
231,
105,
106,
107,
114,
236,
122,
240,
126,
241,
131,
242,
132,
243,
129,
131,
135,
142,
136,
248,
137,
145,
254,
83,
107,
197,
82,
201,
202,
91,
95,
208,
89,
106,
209,
105,
111,
220,
112,
129,
232,
124,
137,
237,
139,
250,
251,
55,
56,
147,
57,
62,
148,
149,
58,
150,
59,
151,
61,
152,
60,
153,
64,
154,
66,
155,
156,
65,
157,
158,
159,
67,
160,
161,
162,
69,
163,
70,
164,
71,
165,
72,
168,
171,
172,
73,
173,
74,
174,
76,
175,
77,
78,
179,
180,
181,
79,
80,
81,
186,
81,
187,
83,
84,
85,
188,
91,
189,
87,
190,
86,
191,
192,
193,
93,
194,
89,
92,
195,
105,
196,
100,
101,
103,
104,
198,
199,
200,
109,
110,
106,
108,
203,
97,
98,
204,
99,
205,
102,
206,
114,
207,
103,
210,
104,
211,
212,
213,
214,
112,
118,
123,
120,
216,
121,
217,
115,
131,
218,
125,
219,
115,
116,
117,
221,
222,
127,
118,
126,
128,
223,
120,
121,
122,
224,
225,
124,
226,
130,
227,
129,
228,
133,
134,
130,
132,
233,
132,
234,
235,
135,
238,
136,
239,
138,
138,
139,
140,
141,
244,
245,
246,
247,
143,
144,
143,
145,
249,
146,
252,
146,
253
},
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,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 53,
above 4,
top 55,
bottom 56,
below 147,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 1,
top 57,
bottom 62,
below 148,
parity any,
type tetrahedral
},
tetrahedral {
center 55,
above 1,
top 2,
bottom 53,
below 149,
parity any,
type tetrahedral
},
tetrahedral {
center 56,
above 5,
top 53,
bottom 58,
below 150,
parity any,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 54,
bottom 59,
below 151,
parity any,
type tetrahedral
},
tetrahedral {
center 58,
above 8,
top 56,
bottom 61,
below 152,
parity any,
type tetrahedral
},
tetrahedral {
center 59,
above 9,
top 57,
bottom 60,
below 153,
parity any,
type tetrahedral
},
tetrahedral {
center 60,
above 3,
top 59,
bottom 64,
below 154,
parity any,
type tetrahedral
},
tetrahedral {
center 61,
above 2,
top 58,
bottom 66,
below 155,
parity any,
type tetrahedral
},
tetrahedral {
center 62,
above 3,
top 7,
bottom 54,
below 156,
parity any,
type tetrahedral
},
tetrahedral {
center 63,
above 4,
top 11,
bottom 65,
below 157,
parity any,
type tetrahedral
},
tetrahedral {
center 65,
above 13,
top 63,
bottom 67,
below 160,
parity any,
type tetrahedral
},
tetrahedral {
center 67,
above 15,
top 65,
bottom 69,
below 163,
parity any,
type tetrahedral
},
tetrahedral {
center 68,
above 10,
top 12,
bottom 70,
below 164,
parity any,
type tetrahedral
},
tetrahedral {
center 69,
above 16,
top 67,
bottom 71,
below 165,
parity any,
type tetrahedral
},
tetrahedral {
center 70,
above 17,
top 68,
bottom 72,
below 168,
parity any,
type tetrahedral
},
tetrahedral {
center 72,
above 18,
top 70,
bottom 73,
below 173,
parity any,
type tetrahedral
},
tetrahedral {
center 73,
above 19,
top 72,
bottom 74,
below 174,
parity any,
type tetrahedral
},
tetrahedral {
center 74,
above 12,
top 73,
bottom 76,
below 175,
parity any,
type tetrahedral
},
tetrahedral {
center 82,
above 46,
top 84,
bottom 85,
below 188,
parity any,
type tetrahedral
},
tetrahedral {
center 83,
above 45,
top 81,
bottom 91,
below 189,
parity any,
type tetrahedral
},
tetrahedral {
center 84,
above 24,
top 82,
bottom 87,
below 190,
parity any,
type tetrahedral
},
tetrahedral {
center 86,
above 22,
top 23,
bottom 85,
below 193,
parity any,
type tetrahedral
},
tetrahedral {
center 87,
above 22,
top 84,
bottom 93,
below 194,
parity any,
type tetrahedral
},
tetrahedral {
center 88,
above 23,
top 89,
bottom 92,
below 195,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 89,
above 48,
top 88,
bottom 105,
below 196,
parity any,
type tetrahedral
},
tetrahedral {
center 95,
above 47,
top 106,
bottom 108,
below 203,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 96,
above 28,
top 97,
bottom 98,
below 204,
parity any,
type tetrahedral
},
tetrahedral {
center 97,
above 29,
top 96,
bottom 99,
below 205,
parity any,
type tetrahedral
},
tetrahedral {
center 98,
above 30,
top 96,
bottom 102,
below 206,
parity any,
type tetrahedral
},
tetrahedral {
center 99,
above 25,
top 97,
bottom 114,
below 207,
parity any,
type tetrahedral
},
tetrahedral {
center 102,
above 25,
top 26,
bottom 98,
below 212,
parity any,
type tetrahedral
},
tetrahedral {
center 111,
above 49,
top 115,
bottom 131,
below 218,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 112,
above 50,
top 125,
bottom 107,
below 219,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 122,
above 35,
top 124,
bottom 119,
below 226,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 124,
above 51,
top 129,
bottom 122,
below 228,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 139,
above 52,
top 137,
bottom 141,
below 244,
parity clockwise,
type tetrahedral
}
},
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,
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
},
conformers {
{
x {
{ 63333, 10, -4 },
{ 46012, 10, -4 },
{ 71993, 10, -4 },
{ 63333, 10, -4 },
{ 46012, 10, -4 },
{ 46012, 10, -4 },
{ 80653, 10, -4 },
{ 28692, 10, -4 },
{ 46012, 10, -4 },
{ 54672, 10, -4 },
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},
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 { 439, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 46
},
{
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 30
},
{
urn {
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datatype uint,
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software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 16
},
{
urn {
label "Fingerprint",
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datatype fingerprint,
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version "3.4.8.18",
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source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE000000000000000000000000000000000000003468
D1A34000000000015400001E00100800000C3CF19807320E82C00600880221D218008208002020
000888818E8C881F773686B53BB7782BE7F6159FB807F8FCFFCEE000030800184000C000061000
308000000000000000'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 "(2R,18R,19R,22R,34S,40R,52S)-22-amino-2-(4-amino-5-hydroxy
-6-methyl-tetrahydropyran-2-yl)oxy-64-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3
,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy
-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-
2-yl]oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[3
,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7,13,28-trioxa-20,36
,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.
141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),
23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylic
acid"
},
{
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 "(2R,18R,19R,22R,34S,40R,52S)-22-amino-2-[(4-amino-5-hydrox
y-6-methyl-2-oxanyl)oxy]-64-[[3-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-tr
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yl-2-oxanyl)oxymethyl]-2-oxanyl]oxy]-18,26,31,44,49-pentahydroxy-30-methyl-21,
35,38,54,56,59-hexaoxo-47-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-7
,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.1
8,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64
),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-heneico
saene-52-carboxylic acid"
},
{
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 "(2R,18R,19R,22R,34S,40<
I>R,52S)-22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-64-[3-
[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy
-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-
18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trih
ydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazau
ndecacyclo[38.14.2.23,6.214,17.219,34.18
,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62)
,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylic
acid"
},
{
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 "(2R,18R,19R,22R,34S,40R,52S)-22-amino-2-(4-amino-5-hydroxy
-6-methyloxan-2-yl)oxy-64-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydr
oxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-
2-yl)oxymethyl]oxan-2-yl]oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54
,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-tri
oxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,2
7.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),1
5,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-ca
rboxylic acid"
},
{
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 "(2R,18R,19R,22R,34S,40R,52S)-22-azanyl-2-(4-azanyl-6-methy
l-5-oxidanyl-oxan-2-yl)oxy-64-[3-[6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-[3,4,5
-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-6-[[6-methyl-3,4,5-tris(oxidanyl)ox
an-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-47-[6-(hydroxymethyl)-3,4,5-
tris(oxidanyl)oxan-2-yl]oxy-30-methyl-18,26,31,44,49-pentakis(oxidanyl)-21,35,
38,54,56,59-hexakis(oxidanylidene)-7,13,28-trioxa-20,36,39,53,55,58-hexazaunde
cacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]he
xahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,
32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylic acid"
},
{
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 "(2R,18R,19R,22R,34S,40R,52S)-22-amino-2-(4-amino-5-hydroxy
-6-methyl-tetrahydropyran-2-yl)oxy-64-[3-[4,5-dihydroxy-6-methylol-3-(3,4,5-tr
ihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[(3,
4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]ox
y-18,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaketo-30-methyl-47-(3,4,5-t
rihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-7,13,28-trioxa-20,36,39,53,55,58
-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,3
7.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26
,29(60),30,32,41(57),42,44,46(51),47,49-heneicosaene-52-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C94H108N8O44/c1-29-46(108)17-36-19-48(29)138-49-1
8-34(8-15-45(49)107)58(96)83(124)101-63-67(112)32-4-10-39(11-5-32)136-51-20-37
-21-52(80(51)144-94-82(75(120)71(116)55(142-94)28-133-90-77(122)72(117)66(111)
31(3)135-90)146-93-81(74(119)70(115)54(26-104)141-93)145-91-76(121)68(113)47(1
09)27-132-91)137-40-12-6-33(7-13-40)79(143-56-24-43(95)65(110)30(2)134-56)64-8
8(129)100-62(89(130)131)42-22-38(105)23-50(139-92-78(123)73(118)69(114)53(25-1
03)140-92)57(42)41-16-35(9-14-44(41)106)59(84(125)102-64)97-86(127)61(37)98-85
(126)60(36)99-87(63)128/h4-23,30-31,43,47,53-56,58-79,81-82,90-94,103-123H,24-
28,95-96H2,1-3H3,(H,97,127)(H,98,126)(H,99,128)(H,100,129)(H,101,124)(H,102,12
5)(H,130,131)/t30?,31?,43?,47?,53?,54?,55?,56?,58-,59-,60+,61?,62+,63-,64?,65?
,66?,67-,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79-,81?,82?,90?,91?,92?,9
3?,94?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TYEPQLJNLZKGBN-VTLLWPHHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -91, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2053.6492936"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C94H108N8O44"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2053.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)OC5C(C(C(C(O5)C
O)O)O)O)C6=C(C=CC(=C6)C(C(=O)N3)NC(=O)C7C8=CC(=C(C(=C8)OC9=CC=C2C=C9)OC1C(C(C(
C(O1)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)OC1=CC
=C(C=C1)C(C1C(=O)NC(C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C)O)C(=O)N7)O)
O)C(=O)O)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(CC(O1)O[C@H]2C3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)OC5C(C
(C(C(O5)CO)O)O)O)C6=C(C=CC(=C6)[C@H](C(=O)N3)NC(=O)C7C8=CC(=C(C(=C8)OC9=CC=C2C
=C9)OC1C(C(C(C(O1)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1
)O)O)O)OC1=CC=C(C=C1)[C@H]([C@@H]1C(=O)N[C@@H](C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)[
C@H](C(=O)N1)N)O)C)O)C(=O)N7)O)O)C(=O)O)N)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 { 827, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2052.6459387"
}
},
count {
heavy-atom 146,
atom-chiral 37,
atom-chiral-def 7,
atom-chiral-undef 30,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}