PC-Compounds ::= {
{
id {
id cid 11979956
},
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,
266,
267,
268,
269,
270,
271,
272,
273,
274,
275,
276,
277,
278,
279,
280,
281,
282,
283,
284,
285,
286,
287,
288,
289,
290,
291,
292,
293,
294,
295,
296,
297,
298,
299,
300,
301,
302,
303,
304,
305,
306,
307,
308,
309,
310,
311,
312,
313,
314,
315,
316,
317,
318,
319,
320,
321,
322,
323,
324
},
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,
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,
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,
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,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
61,
61,
61,
62,
62,
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,
77,
77,
77,
78,
78,
78,
79,
79,
80,
80,
80,
81,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
85,
85,
86,
86,
86,
87,
87,
88,
88,
89,
89,
89,
90,
90,
90,
91,
91,
92,
92,
93,
93,
93,
94,
94,
95,
95,
96,
96,
97,
97,
97,
98,
98,
98,
99,
100,
101,
101,
102,
102,
103,
103,
103,
104,
104,
104,
105,
105,
106,
106,
107,
107,
107,
108,
108,
108,
110,
110,
110,
111,
111,
111,
113,
113,
113,
114,
114,
114,
115,
115,
115,
116,
116,
116,
117,
117,
118,
118,
119,
119,
119,
120,
120,
120,
121,
121,
121,
122,
122,
122,
123,
123,
123,
124,
124,
124,
125,
125,
126,
126,
127,
127,
128,
128,
129,
129,
130,
130,
131,
131,
131,
132,
132,
132,
133,
133,
134,
134,
135,
135,
136,
136,
137,
138,
139,
139,
140,
140,
141,
141,
142,
142,
143,
144,
145,
145,
146,
146,
147,
147,
148,
148,
149,
149,
150,
150,
151,
151,
152,
152,
153,
153,
154,
154
},
aid2 {
41,
42,
44,
45,
41,
183,
44,
184,
47,
185,
49,
186,
57,
63,
58,
65,
55,
205,
56,
206,
63,
75,
65,
76,
59,
208,
60,
209,
59,
60,
64,
225,
66,
229,
67,
230,
68,
231,
71,
232,
73,
234,
79,
236,
87,
246,
88,
247,
94,
254,
99,
100,
107,
109,
108,
112,
109,
112,
125,
305,
126,
306,
137,
138,
69,
220,
221,
70,
223,
224,
155,
321,
322,
156,
323,
324,
48,
51,
43,
53,
157,
47,
59,
158,
50,
52,
46,
54,
159,
49,
60,
160,
48,
161,
162,
163,
50,
164,
165,
166,
55,
167,
168,
56,
169,
170,
57,
171,
172,
58,
173,
174,
61,
175,
62,
176,
72,
177,
74,
178,
64,
179,
180,
66,
181,
182,
67,
187,
77,
188,
68,
189,
78,
190,
69,
191,
70,
192,
71,
193,
73,
194,
75,
195,
84,
196,
76,
197,
85,
198,
81,
199,
82,
200,
79,
201,
202,
80,
203,
204,
83,
207,
86,
210,
211,
212,
213,
214,
215,
216,
217,
87,
218,
219,
91,
222,
92,
226,
88,
227,
228,
89,
233,
90,
235,
93,
237,
238,
94,
239,
240,
95,
241,
96,
242,
97,
243,
244,
98,
245,
101,
248,
102,
249,
99,
250,
251,
100,
252,
253,
103,
104,
105,
255,
106,
256,
109,
257,
258,
112,
259,
260,
117,
261,
118,
262,
110,
113,
263,
111,
114,
264,
115,
121,
265,
116,
122,
266,
123,
127,
267,
124,
128,
268,
119,
269,
270,
120,
271,
272,
129,
273,
130,
274,
125,
275,
276,
126,
277,
278,
279,
280,
281,
282,
283,
284,
285,
286,
287,
288,
289,
290,
131,
291,
132,
292,
133,
293,
134,
294,
135,
295,
136,
296,
137,
297,
298,
138,
299,
300,
139,
301,
140,
302,
141,
303,
142,
304,
145,
146,
143,
307,
144,
308,
143,
309,
144,
310,
311,
312,
147,
148,
149,
150,
151,
313,
152,
314,
153,
315,
154,
316,
155,
317,
155,
318,
156,
319,
156,
320
},
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,
double,
double,
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,
double,
double,
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,
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,
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,
double,
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,
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 41,
above 1,
top 3,
bottom 48,
below 51,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 1,
top 43,
bottom 53,
below 157,
parity any,
type tetrahedral
},
tetrahedral {
center 43,
above 42,
top 47,
bottom 59,
below 158,
parity any,
type tetrahedral
},
tetrahedral {
center 44,
above 2,
top 4,
bottom 50,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 45,
above 2,
top 46,
bottom 54,
below 159,
parity any,
type tetrahedral
},
tetrahedral {
center 46,
above 45,
top 49,
bottom 60,
below 160,
parity any,
type tetrahedral
},
tetrahedral {
center 47,
above 5,
top 43,
bottom 48,
below 161,
parity any,
type tetrahedral
},
tetrahedral {
center 49,
above 6,
top 46,
bottom 50,
below 164,
parity any,
type tetrahedral
},
tetrahedral {
center 55,
above 9,
top 51,
bottom 61,
below 175,
parity any,
type tetrahedral
},
tetrahedral {
center 56,
above 10,
top 52,
bottom 62,
below 176,
parity any,
type tetrahedral
},
tetrahedral {
center 57,
above 7,
top 53,
bottom 72,
below 177,
parity any,
type tetrahedral
},
tetrahedral {
center 58,
above 8,
top 54,
bottom 74,
below 178,
parity any,
type tetrahedral
},
tetrahedral {
center 63,
above 7,
top 67,
bottom 11,
below 187,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 17,
top 61,
bottom 77,
below 188,
parity any,
type tetrahedral
},
tetrahedral {
center 65,
above 8,
top 68,
bottom 12,
below 189,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 18,
top 62,
bottom 78,
below 190,
parity any,
type tetrahedral
},
tetrahedral {
center 67,
above 19,
top 69,
bottom 63,
below 191,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 20,
top 70,
bottom 65,
below 192,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 37,
top 71,
bottom 67,
below 193,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 38,
top 73,
bottom 68,
below 194,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 21,
top 69,
bottom 75,
below 195,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 22,
top 70,
bottom 76,
below 197,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 11,
top 71,
bottom 81,
below 199,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 12,
top 73,
bottom 82,
below 200,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 79,
above 23,
top 77,
bottom 83,
below 207,
parity any,
type tetrahedral
},
tetrahedral {
center 87,
above 24,
top 83,
bottom 89,
below 233,
parity any,
type tetrahedral
},
tetrahedral {
center 88,
above 25,
top 86,
bottom 90,
below 235,
parity any,
type tetrahedral
},
tetrahedral {
center 94,
above 26,
top 90,
bottom 98,
below 245,
parity any,
type tetrahedral
},
tetrahedral {
center 107,
above 29,
top 110,
bottom 113,
below 263,
parity any,
type tetrahedral
},
tetrahedral {
center 108,
above 30,
top 111,
bottom 114,
below 264,
parity any,
type tetrahedral
},
tetrahedral {
center 110,
above 107,
top 115,
bottom 121,
below 265,
parity any,
type tetrahedral
},
tetrahedral {
center 111,
above 108,
top 116,
bottom 122,
below 266,
parity any,
type tetrahedral
},
tetrahedral {
center 113,
above 107,
top 123,
bottom 127,
below 267,
parity any,
type tetrahedral
},
tetrahedral {
center 114,
above 108,
top 124,
bottom 128,
below 268,
parity any,
type tetrahedral
},
tetrahedral {
center 125,
above 33,
top 119,
bottom 131,
below 291,
parity any,
type tetrahedral
},
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},
style {
annotation {
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aromatic,
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aid1 {
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}
}
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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 { 414, 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 40
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 24
},
{
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 20
},
{
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 '00000371F07FBE000000000000000000000000000000000000003468
91220000000000014000001E00100800000D3CF1980732C8804006008802A4D248008200002402
000888810064C81B343688B591A2710067F0000FE987D8EDECDE08000000000000001000000000
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},
{
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 "(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino
-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-17-[6-(4-aminophenyl)-4-hydro
xy-1-methyl-6-oxo-hexyl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-
dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic
acid;(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy
-6-methyl-tetrahydropyran-2-yl]oxy-17-[6-(4-aminophenyl)-4-hydroxy-1-methyl-6-
oxo-hexyl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[
33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-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 "(19E,21E,23E,25E,27E,29E,31E)-33-[[(2R,3S,4S,5S,6R)-4-amin
o-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-17-[7-(4-aminophenyl)-5-hydroxy-7-oxohe
ptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[3
3.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic
acid;(19E,21E,23E,25E,27E,29E,31E)-33-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydrox
y-6-methyl-2-oxanyl]oxy]-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3
,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatri
aconta-19,21,23,25,27,29,31-heptaene-36-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 "(19E,21E,23E,25E,27E,29
E,31E)-33-[(2R,3S,4S,5S,6R)-4
-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-o
xoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyc
lo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic
acid;(19E,21E,23E,25E,27E,29E,31
E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dih
ydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]
-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]non
atriaconta-19,21,23,25,27,29,31-heptaene-36-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 "(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino
-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxohept
an-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.
3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic
acid;(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy
-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5
,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriac
onta-19,21,23,25,27,29,31-heptaene-36-carboxylic 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 "(19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-oxid
anyl-7-oxidanylidene-heptan-2-yl]-33-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-b
is(oxidanyl)oxan-2-yl]oxy-18-methyl-1,3,5,7,9,37-hexakis(oxidanyl)-13,15-bis(o
xidanylidene)-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-hep
taene-36-carboxylic
acid;(19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-oxidanyl-7-oxidany
lidene-heptan-2-yl]-33-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)ox
an-2-yl]oxy-18-methyl-1,3,5,9,11,37-hexakis(oxidanyl)-13,15-bis(oxidanylidene)
-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carb
oxylic 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 "(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino
-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-17-[6-(4-aminophenyl)-4-hydro
xy-6-keto-1-methyl-hexyl]-1,3,5,7,9,37-hexahydroxy-13,15-diketo-18-methyl-16,3
9-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxyli
c
acid;(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy
-6-methyl-tetrahydropyran-2-yl]oxy-17-[6-(4-aminophenyl)-4-hydroxy-6-keto-1-me
thyl-hexyl]-1,3,5,9,11,37-hexahydroxy-13,15-diketo-18-methyl-16,39-dioxabicycl
o[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-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/2C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-
15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,7
8-49)33-45(66)29-44(65)28-43(64)27-40(61)18-16-19-41(62)31-50(69)77-55(35)36(2
)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38;1-35-17-14-12-10-8-6-4-5-7-9-11-
13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(7
4,78-49)33-45(66)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)3
6(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40,42
-46,48-49,51-55,57,61,63-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72
,73);4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,1
6,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b2*5-4+,8-6+,9-7+,12-10+,13-11+,17-14
+,20-15+/t35?,36?,37-,40?,42?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,
58?;35?,36?,37-,40?,41?,42?,43?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RZWQQZWPVPHLSY-NCZWHYCESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2194.1471825"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C116H168N4O36"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2194.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CCCC(=
O)CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O
)N)O.CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CCCC(CC(CC(=O)CC(=O)OC1C(C)
CCC(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)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 "C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC\2CC3C(C(CC(O3)(CC
(CC(CCCC(CC(CC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CCC(CC(=O)C4=
CC=C(C=C4)N)O)O)O)O)O)O)O)C(=O)O)O)N)O.C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O
C\2CC3C(C(CC(O3)(CC(CC(CC(CC(CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)
C)C(C)CCC(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)O)C(=O)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 { 719, 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 "2193.1438277"
}
},
count {
heavy-atom 156,
atom-chiral 36,
atom-chiral-def 10,
atom-chiral-undef 26,
bond-chiral 14,
bond-chiral-def 14,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}