PC-Compounds ::= {
{
id {
id cid 11541511
},
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,
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51,
52,
53,
54,
55,
56,
57,
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59,
60,
61,
62,
63,
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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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
10,
70,
21,
32,
28,
34,
30,
33,
34,
38,
32,
33,
37,
41,
39,
86,
11,
12,
19,
13,
20,
42,
16,
17,
24,
14,
18,
43,
15,
23,
26,
22,
25,
44,
21,
29,
45,
18,
46,
47,
48,
49,
21,
50,
51,
22,
52,
53,
54,
55,
56,
27,
57,
58,
59,
60,
61,
28,
62,
63,
64,
65,
66,
28,
67,
68,
69,
30,
31,
71,
72,
33,
73,
36,
35,
74,
37,
75,
76,
77,
78,
79,
39,
80,
39,
40,
81,
82,
83,
84,
85,
87,
88,
89
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 11,
bottom 12,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 20,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 16,
bottom 17,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 14,
bottom 18,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 23,
bottom 15,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 25,
bottom 22,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 29,
bottom 21,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 19,
bottom 16,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 27,
bottom 25,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 3,
top 35,
bottom 5,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 8,
top 35,
bottom 39,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 5,
top 40,
bottom 39,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 9,
top 38,
bottom 37,
below 82,
parity counterclockwise,
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
},
conformers {
{
x {
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{ 139141, 10, -4 },
{ 6001, 10, -3 },
{ 135826, 10, -4 },
{ 4269, 10, -3 },
{ 139207, 10, -4 },
{ 123199, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 113862, 10, -4 },
{ 105221, 10, -4 },
{ 113823, 10, -4 },
{ 96541, 10, -4 },
{ 87461, 10, -4 },
{ 87421, 10, -4 },
{ 123274, 10, -4 },
{ 105144, 10, -4 },
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{ 78088, 10, -4 },
{ 875, 10, -2 },
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{ 68671, 10, -4 },
{ 126344, 10, -4 },
{ 135847, 10, -4 },
{ 120448, 10, -4 },
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{ 126309, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
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{ 4269, 10, -3 },
{ 3403, 10, -3 },
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{ 3403, 10, -3 },
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{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 2, 10, 0 },
{ 3093, 10, -3 },
{ 2866, 10, -3 },
{ 3713, 10, -3 }
},
y {
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{ 25806, 10, -4 },
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{ 29169, 10, -4 },
{ 499, 10, -4 },
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{ 365, 10, -3 },
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{ 2903, 10, -3 },
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{ 14314, 10, -4 },
{ 29314, 10, -4 },
{ 19314, 10, -4 },
{ 34314, 10, -4 },
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{ 22781, 10, -4 },
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{ -6149, 10, -4 },
{ 475, 10, -3 },
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{ 22272, 10, -4 },
{ 27852, 10, -4 },
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{ 14036, 10, -4 },
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{ 8466, 10, -4 },
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{ 35514, 10, -4 },
{ 26662, 10, -4 },
{ -1279, 10, -3 },
{ -6067, 10, -4 },
{ -17083, 10, -4 },
{ 35514, 10, -4 },
{ 13488, 10, -4 },
{ 2039, 10, -3 },
{ 10888, 10, -4 },
{ 17064, 10, -4 },
{ 23288, 10, -4 },
{ 11214, 10, -4 },
{ 35514, 10, -4 },
{ 13114, 10, -4 },
{ 39683, 10, -4 },
{ 37414, 10, -4 },
{ 28944, 10, -4 },
{ 17414, 10, -4 },
{ 4683, 10, -4 },
{ -3786, 10, -4 },
{ -6056, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
10,
11,
12,
13,
14,
15,
16,
21,
28,
34,
37,
38,
39
},
aid2 {
1,
42,
24,
43,
26,
44,
29,
2,
3,
3,
8,
40,
9
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 108, 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 "2021.10.14"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
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 "2021.10.14"
},
value binary '00000371F07C3C000000000000000000000000000001820000003460
C1000000000060C00000001A00000800000F54B08003020800000600880220D208000000002000
0000080000004811140200210022500005C0000F2103C0E0FC0F8000000000000000C000060000
30000184000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S
,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-17-(
5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta
[a]phenanthren-16-yl] acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "acetic acid
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[[(2R,4S,5S,6S)-5-hydroxy-4-m
ethoxy-6-methyl-2-oxanyl]oxy]-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,
5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(3S,5R,8R,9S,10S,13
R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-
(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocy
clopenta[a]phenanthren-16-yl] acetate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S
,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-fur
an-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthr
en-16-yl] acetate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6S)-4-meth
oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-17-(5-oxidany
lidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopent
a[a]phenanthren-16-yl] ethanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "acetic acid
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-me
thoxy-6-methyl-tetrahydropyran-2-yl]oxy-17-(5-keto-2H-furan-3-yl)-10,13-dimeth
yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-
yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-
10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)
15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,2
3+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JLPDBLFIVFSOCC-XYXFTTADSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "576.32983310"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H48O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "576.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)
OC(=O)C)O)C)C)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC
[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 121, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "576.32983310"
}
},
count {
heavy-atom 41,
atom-chiral 13,
atom-chiral-def 13,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}