PC-Compounds ::= {
{
id {
id cid 70687670
},
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
},
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,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
2,
3,
4,
5,
6,
7,
8,
8,
9,
10,
11,
11,
12,
13,
14,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
24,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
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,
55,
55,
56,
56,
57,
57,
57,
58,
58,
61,
62,
63,
63,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
69,
69,
69,
70,
70,
70,
71,
73,
73,
73,
74,
74,
75,
75,
75,
77,
77,
78,
78,
78,
79,
79,
80,
80,
80,
81,
82,
82,
84,
84,
85,
85,
86,
86,
87,
87,
87,
88,
88,
88,
89,
89,
89,
90,
90,
90,
91,
91,
91,
93,
93,
94,
94,
95,
95,
95,
96,
96,
96,
99,
99,
100,
100,
100,
101,
101,
101,
102,
102,
103,
103,
103,
104,
104,
104,
105,
106,
106,
106,
107,
108,
110,
110,
111,
111,
111,
112,
112,
112,
113,
113,
113,
114,
114,
114,
115,
115,
115,
116,
116,
117,
117,
117,
119,
119,
119,
121,
121,
122,
122,
122,
123,
123,
123,
124,
124,
125,
125,
125,
126,
126,
126,
127,
127,
128,
128,
128,
129,
129,
129,
130,
130,
130,
131,
133,
133,
133,
135,
135,
135,
137,
137,
137,
138,
138,
139,
139,
139,
140,
140,
140,
141,
141,
141
},
aid2 {
59,
60,
61,
62,
68,
71,
72,
77,
192,
76,
81,
84,
213,
83,
92,
98,
236,
97,
108,
109,
118,
120,
132,
134,
136,
142,
144,
288,
143,
144,
51,
56,
62,
52,
58,
61,
59,
63,
162,
60,
65,
164,
64,
71,
168,
68,
73,
175,
74,
81,
182,
72,
183,
184,
76,
78,
186,
82,
92,
200,
83,
89,
201,
97,
100,
212,
90,
108,
214,
105,
107,
229,
109,
117,
238,
110,
118,
239,
111,
120,
240,
112,
132,
244,
126,
136,
267,
130,
142,
272,
134,
139,
273,
124,
282,
283,
138,
284,
285,
143,
286,
287,
53,
59,
145,
54,
60,
146,
55,
147,
148,
57,
149,
150,
56,
151,
152,
153,
154,
58,
155,
156,
157,
158,
63,
64,
159,
160,
67,
161,
66,
68,
163,
69,
70,
165,
72,
166,
167,
169,
170,
171,
172,
173,
174,
74,
75,
76,
176,
77,
177,
79,
178,
179,
180,
181,
80,
83,
185,
85,
86,
87,
88,
187,
82,
84,
188,
95,
189,
93,
190,
94,
191,
193,
194,
195,
196,
197,
198,
91,
97,
199,
92,
96,
202,
99,
203,
204,
98,
205,
98,
206,
207,
208,
209,
103,
104,
210,
102,
105,
101,
109,
211,
106,
215,
216,
107,
116,
217,
218,
219,
220,
221,
222,
223,
115,
224,
225,
121,
110,
122,
226,
113,
118,
227,
114,
120,
228,
119,
230,
231,
128,
129,
232,
124,
233,
234,
127,
235,
123,
134,
237,
125,
241,
242,
131,
243,
245,
246,
247,
135,
248,
249,
250,
251,
138,
252,
253,
132,
137,
254,
131,
255,
256,
257,
258,
259,
260,
261,
133,
136,
262,
263,
140,
141,
264,
143,
265,
266,
144,
268,
269,
270,
271,
142,
274,
275,
276,
277,
278,
279,
280,
281
},
order {
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
double,
double,
double,
double,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
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,
single,
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 51,
above 27,
top 53,
bottom 59,
below 145,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 28,
top 54,
bottom 60,
below 146,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 31,
top 67,
bottom 62,
below 161,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 30,
top 66,
bottom 68,
below 163,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 32,
top 75,
bottom 76,
below 176,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 33,
top 77,
bottom 71,
below 177,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 78,
above 35,
top 80,
bottom 83,
below 185,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 36,
top 84,
bottom 81,
below 188,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 11,
top 82,
bottom 95,
below 189,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 89,
above 37,
top 91,
bottom 97,
below 199,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 90,
above 39,
top 96,
bottom 92,
below 202,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 100,
above 38,
top 101,
bottom 109,
below 211,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 110,
above 42,
top 122,
bottom 108,
below 226,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 111,
above 43,
top 113,
bottom 118,
below 227,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 112,
above 44,
top 114,
bottom 120,
below 228,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 117,
above 41,
top 123,
bottom 134,
below 237,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 126,
above 45,
top 137,
bottom 132,
below 254,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 130,
above 46,
top 133,
bottom 136,
below 262,
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,
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
},
conformers {
{
x {
{ 223225, 10, -4 },
{ 165675, 10, -4 },
{ 197049, 10, -4 },
{ 241367, 10, -4 },
{ 132505, 10, -4 },
{ 24951, 10, -3 },
{ 25043, 10, -3 },
{ 254576, 10, -4 },
{ 101132, 10, -4 },
{ 246771, 10, -4 },
{ 245103, 10, -4 },
{ 74955, 10, -4 },
{ 233447, 10, -4 },
{ 13574, 10, -3 },
{ 56813, 10, -4 },
{ 210981, 10, -4 },
{ 4867, 10, -3 },
{ 181808, 10, -4 },
{ 14909, 10, -3 },
{ 116372, 10, -4 },
{ 51409, 10, -4 },
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style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
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aromatic,
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aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
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aromatic,
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aromatic,
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aromatic,
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},
aid1 {
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89,
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94,
99,
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110,
111,
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116,
117,
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126,
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aid2 {
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146,
67,
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75,
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85,
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11,
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102,
105,
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107,
116,
121,
122,
113,
114,
127,
123,
131,
137,
131,
133
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 448, 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 26
},
{
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 26
},
{
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 '00000371F07FFE00000000000000000000000000000162C580003060
0000000000005801F400001E00100800000D3CE19E063ECEF3C99200A80335F75C008280203122
2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFCBE08EA0000000000200004000000000
040000000000000000'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 "2-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S
,54S,57S,60S)-27,45-bis(4-aminobutyl)-12-(2-amino-2-oxo-ethyl)-42-(3-amino-3-o
xo-propyl)-18-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)me
thyl]-48-(1H-indol-3-ylmethyl)-21,30,36,51,57-pentaisopropyl-24-methyl-2,5,11,
14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaoxo-1,4,10,13,16,19,22
,25,28,31,34,37,40,43,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexaco
ntan-33-yl]acetic 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 "2-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S
,54S,57S,60S)-27,45-bis(4-aminobutyl)-12-(2-amino-2-oxoethyl)-42-(3-amino-3-ox
opropyl)-18-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)meth
yl]-48-(1H-indol-3-ylmethyl)-24-methyl-2,5,11,14,17,20,23,26,29,32,35,38,41,44
,47,50,53,56,59-nonadecaoxo-21,30,36,51,57-penta(propan-2-yl)-1,4,10,13,16,19,
22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexa
contan-33-yl]acetic 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 "2-[(6S,12S,15S,18S,21S,
24S,27S,30S,33S,36S,42S,45S,4
8S,51S,54S,57S,60S)-27,45-bis(4-aminobutyl)
-12-(2-amino-2-oxoethyl)-42-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyeth
yl]-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)methyl]-48-(1H-indol-3-ylme
thyl)-24-methyl-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadec
aoxo-21,30,36,51,57-penta(propan-2-yl)-1,4,10,13,16,19,22,25,28,31,34,37,40,43
,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexacontan-33-yl
]acetic 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 "2-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S
,54S,57S,60S)-27,45-bis(4-aminobutyl)-12-(2-amino-2-oxoethyl)-42-(3-amino-3-ox
opropyl)-18-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)meth
yl]-48-(1H-indol-3-ylmethyl)-24-methyl-2,5,11,14,17,20,23,26,29,32,35,38,41,44
,47,50,53,56,59-nonadecaoxo-21,30,36,51,57-penta(propan-2-yl)-1,4,10,13,16,19,
22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexa
contan-33-yl]acetic 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 "2-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S
,54S,57S,60S)-27,45-bis(4-azanylbutyl)-12-(2-azanyl-2-oxidanylidene-ethyl)-42-
(3-azanyl-3-oxidanylidene-propyl)-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)meth
yl]-48-(1H-indol-3-ylmethyl)-24-methyl-18-[(1R)-1-oxidanylethyl]-2,5,11,14,17,
20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecakis(oxidanylidene)-21,30,36,
51,57-penta(propan-2-yl)-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,5
8-nonadecazatricyclo[58.3.0.06,10]trihexacontan-33-yl]ethanoic 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 "2-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S
,54S,57S,60S)-27,45-bis(4-aminobutyl)-12-(2-amino-2-keto-ethyl)-42-(3-amino-3-
keto-propyl)-54-(4-hydroxybenzyl)-18-[(1R)-1-hydroxyethyl]-48-(1H-indol-3-ylme
thyl)-21,30,36,51,57-pentaisopropyl-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47
,50,53,56,59-nonadecaketo-24-methyl-15-methylol-1,4,10,13,16,19,22,25,28,31,34
,37,40,43,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexacontan-33-yl]a
cetic 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/C94H144N24O26/c1-45(2)72-88(138)108-62(40-71(126)
127)84(134)114-73(46(3)4)89(139)105-57(23-15-17-33-95)80(130)102-50(11)78(128)
112-76(49(9)10)92(142)116-77(51(12)120)93(143)110-64(44-119)85(135)109-63(39-6
8(98)123)94(144)118-36-20-25-65(118)86(136)101-43-70(125)117-35-19-26-66(117)8
7(137)115-75(48(7)8)91(141)106-60(37-52-27-29-54(121)30-28-52)83(133)113-74(47
(5)6)90(140)107-61(38-53-41-99-56-22-14-13-21-55(53)56)82(132)103-58(24-16-18-
34-96)81(131)104-59(31-32-67(97)122)79(129)100-42-69(124)111-72/h13-14,21-22,2
7-30,41,45-51,57-66,72-77,99,119-121H,15-20,23-26,31-40,42-44,95-96H2,1-12H3,(
H2,97,122)(H2,98,123)(H,100,129)(H,101,136)(H,102,130)(H,103,132)(H,104,131)(H
,105,139)(H,106,141)(H,107,140)(H,108,138)(H,109,135)(H,110,143)(H,111,124)(H,
112,128)(H,113,133)(H,114,134)(H,115,137)(H,116,142)(H,126,127)/t50-,51+,57-,5
8-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-,75-,76-,77-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UTMSAUDGKHSMIA-HNOQFYFQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -41, 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 "2026.0717156"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C94H144N24O26"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2026.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O
)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC
(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)C(C)C)CC(=O)O)C(C)C)CCC(=O)N)CCCCN)CC4=CNC5=CC=
CC=C54)C(C)C)CC6=CC=C(C=C6)O)C(C)C)CC(=O)N)CO)C(C)O)C(C)C"
},
{
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]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=
O)N2CCC[C@H]2C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N
[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)
N[C@H](C(=O)N1)CCCCN)C(C)C)CC(=O)O)C(C)C)CCC(=O)N)CCCCN)CC4=CNC5=CC=CC=C54)C(C
)C)CC6=CC=C(C=C6)O)C(C)C)CC(=O)N)CO)[C@@H](C)O)C(C)C"
},
{
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 { 787, 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 "2025.0683608"
}
},
count {
heavy-atom 144,
atom-chiral 18,
atom-chiral-def 18,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}