PC-Compounds ::= {
{
id {
id cid 11954196
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
14,
64,
24,
67,
27,
70,
5,
8,
9,
16,
6,
11,
31,
7,
14,
32,
10,
12,
33,
13,
15,
34,
12,
35,
36,
17,
18,
20,
13,
37,
38,
39,
40,
41,
42,
19,
43,
23,
25,
44,
45,
46,
47,
19,
21,
22,
48,
49,
50,
51,
52,
53,
24,
54,
55,
24,
56,
57,
26,
58,
59,
60,
61,
62,
63,
27,
65,
66,
28,
68,
29,
30,
69,
71,
72,
73,
74,
75,
76
},
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,
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
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 9,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 11,
bottom 6,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 14,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 12,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 15,
bottom 13,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 18,
bottom 17,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 6,
bottom 19,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 23,
bottom 25,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 22,
bottom 21,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 26,
bottom 28,
below 68,
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
},
conformers {
{
x {
{ 79506, 10, -4 },
{ 25357, 10, -4 },
{ 121212, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 52868, 10, -4 },
{ 8875, 10, -3 },
{ 61968, 10, -4 },
{ 94586, 10, -4 },
{ 70789, 10, -4 },
{ 91857, 10, -4 },
{ 79288, 10, -4 },
{ 52787, 10, -4 },
{ 43599, 10, -4 },
{ 61808, 10, -4 },
{ 52945, 10, -4 },
{ 43433, 10, -4 },
{ 3412, 10, -3 },
{ 101642, 10, -4 },
{ 34037, 10, -4 },
{ 85179, 10, -4 },
{ 104749, 10, -4 },
{ 114534, 10, -4 },
{ 11764, 10, -3 },
{ 127425, 10, -4 },
{ 110962, 10, -4 },
{ 80188, 10, -4 },
{ 78022, 10, -4 },
{ 69329, 10, -4 },
{ 97148, 10, -4 },
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{ 66643, 10, -4 },
{ 8624, 10, -3 },
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{ 397, 10, -2 },
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{ 3946, 10, -3 },
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{ 28004, 10, -4 },
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{ 10778, 10, -3 },
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{ 2, 10, 0 },
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{ 128704, 10, -4 },
{ 133492, 10, -4 },
{ 126147, 10, -4 },
{ 115577, 10, -4 },
{ 106821, 10, -4 },
{ 106347, 10, -4 }
},
y {
{ -33623, 10, -4 },
{ -33831, 10, -4 },
{ 15431, 10, -4 },
{ -3308, 10, -4 },
{ -13308, 10, -4 },
{ -18308, 10, -4 },
{ -13308, 10, -4 },
{ -261, 10, -4 },
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{ 6692, 10, -4 },
{ -28792, 10, -4 },
{ -12736, 10, -4 },
{ -34001, 10, -4 },
{ -8377, 10, -4 },
{ -3429, 10, -3 },
{ -18015, 10, -4 },
{ 11307, 10, -4 },
{ -28865, 10, -4 },
{ 16688, 10, -4 },
{ 20812, 10, -4 },
{ 22874, 10, -4 },
{ 32379, 10, -4 },
{ 34441, 10, -4 },
{ 39822, 10, -4 },
{ -2176, 10, -3 },
{ -22501, 10, -4 },
{ -9058, 10, -4 },
{ 1058, 10, -4 },
{ 6441, 10, -4 },
{ 6441, 10, -4 },
{ -22024, 10, -4 },
{ -19448, 10, -4 },
{ 2518, 10, -4 },
{ -4385, 10, -4 },
{ -12455, 10, -4 },
{ -4161, 10, -4 },
{ -25551, 10, -4 },
{ 15138, 10, -4 },
{ 6692, 10, -4 },
{ 12892, 10, -4 },
{ 6692, 10, -4 },
{ -8069, 10, -4 },
{ -7915, 10, -4 },
{ -40201, 10, -4 },
{ -8425, 10, -4 },
{ -2177, 10, -4 },
{ -8329, 10, -4 },
{ -3905, 10, -3 },
{ -39019, 10, -4 },
{ -12162, 10, -4 },
{ -19029, 10, -4 },
{ 511, 10, -3 },
{ 10433, 10, -4 },
{ -35065, 10, -4 },
{ 20828, 10, -4 },
{ 21302, 10, -4 },
{ 12547, 10, -4 },
{ -39822, 10, -4 },
{ 27008, 10, -4 },
{ 21685, 10, -4 },
{ -30711, 10, -4 },
{ 24153, 10, -4 },
{ 38272, 10, -4 },
{ 1671, 10, -3 },
{ 28375, 10, -4 },
{ 3572, 10, -3 },
{ 40508, 10, -4 },
{ 43963, 10, -4 },
{ 44437, 10, -4 },
{ 35682, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
4,
5,
6,
7,
8,
10,
14,
15,
24,
27
},
aid2 {
16,
31,
32,
33,
34,
20,
1,
25,
2,
3
}
}
}
}
}
},
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 { 657, 10, 0 }
},
{
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 3
},
{
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 3
},
{
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 5
},
{
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 '00000371F07830000000000000000000000000000001800000003060
80000000000060800000001A00000800000F14A080020200000002008002204200000000002000
0000080000000800140200010000500004C00008100380C0F00F8000000000000000C000040000
200001000008000000'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 "(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-hydroxy-1,5-di
methyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cycl
openta[a]phenanthrene-3,7-diol"
},
{
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 "(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-meth
ylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyc
lopenta[a]phenanthrene-3,7-diol"
},
{
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 "(3S,7S,8S,9S,10R,13R
,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan
-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cycl
openta[a]phenanthrene-3,7-diol"
},
{
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 "(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-meth
ylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyc
lopenta[a]phenanthrene-3,7-diol"
},
{
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 "(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-6
-methyl-5-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-c
yclopenta[a]phenanthrene-3,7-diol"
},
{
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 "(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-hydroxy-1,5-di
methyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cycl
openta[a]phenanthrene-3,7-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(1
1-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14
H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZNCHPOYZMVVJCK-LIZWOPGQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 59, 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 "418.34469533"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H46O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)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 "C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H
]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)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 { 607, 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 "418.34469533"
}
},
count {
heavy-atom 30,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}