PC-Compounds ::= {
{
id {
id cid 10789991
},
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
},
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,
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,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
33
},
aid2 {
22,
72,
21,
32,
81,
5,
6,
10,
17,
8,
9,
19,
13,
16,
34,
11,
12,
18,
24,
11,
21,
13,
35,
36,
14,
37,
38,
14,
15,
20,
39,
40,
41,
42,
43,
22,
26,
27,
25,
28,
44,
45,
46,
47,
23,
48,
49,
50,
51,
52,
21,
53,
54,
23,
55,
56,
57,
58,
59,
60,
29,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
30,
73,
74,
31,
75,
32,
33,
76,
77,
78,
79,
80
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 6,
bottom 10,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 9,
bottom 8,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 16,
bottom 13,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 11,
top 18,
bottom 12,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 20,
bottom 15,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 25,
bottom 28,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 23,
bottom 15,
below 55,
parity counterclockwise,
type tetrahedral
},
planar {
left 30,
ltop 29,
lbottom 75,
right 31,
rtop 33,
rbottom 32,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
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{ 130532, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
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{ 52868, 10, -4 },
{ 70628, 10, -4 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 52787, 10, -4 },
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{ 61968, 10, -4 },
{ 43433, 10, -4 },
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{ 11764, 10, -3 },
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y {
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{ -44097, 10, -4 },
{ -44059, 10, -4 },
{ 1556, 10, -3 },
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{ 31251, 10, -4 },
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{ -7, 10, -3 },
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{ -3842, 10, -3 },
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{ 139, 10, -3 },
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{ -1329, 10, -3 },
{ -20157, 10, -4 },
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{ -3305, 10, -4 },
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{ -41018, 10, -4 },
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{ 2588, 10, -3 },
{ 20557, 10, -4 },
{ 17131, 10, -4 },
{ 27117, 10, -4 },
{ 3244, 10, -3 },
{ 42835, 10, -4 },
{ 43309, 10, -4 },
{ 34554, 10, -4 },
{ 44097, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
4,
5,
6,
7,
12,
16,
22
},
aid2 {
17,
19,
34,
24,
39,
28,
1
}
}
}
}
}
},
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 { 866, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 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 "2021.10.14"
},
value binary '00000371F07830000000000000000000000000000001800000003040
80000000000040C00000001A00000800000F14A080020200000002008802A05200000000002000
0000080100004800141200010000500004800008110388CCF0CF80000000000000004000060000
300001000008000000'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,10S,13R,14R,17R)-3-hydroxy-17-[(E,1R)-6-hydroxy-1,5
-dimethyl-hex-4-enyl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahy
drocyclopenta[a]phenanthren-7-one"
},
{
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 "(3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(E,2R)-7-hydroxy-6-m
ethylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahyd
rocyclopenta[a]phenanthren-7-one"
},
{
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,10S,13R,14R,17R)-3-hydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4
,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenant
hren-7-one"
},
{
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,10S,13R,14R,17R)-3-hydroxy-17-[(E,2R)-7-hydroxy-6-m
ethylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahyd
rocyclopenta[a]phenanthren-7-one"
},
{
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,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(E,2R
)-6-methyl-7-oxidanyl-hept-5-en-2-yl]-3-oxidanyl-1,2,3,5,6,11,12,15,16,17-deca
hydrocyclopenta[a]phenanthren-7-one"
},
{
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 "(3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(E,1R)-6-hydroxy-1,5
-dimethyl-hex-4-enyl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahy
drocyclopenta[a]phenanthren-7-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26
-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24-25,
31,33H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AZPOACUDFJKUHJ-GPEQXWBKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 67, 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 "456.36034539"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H48O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "456.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CCC=C(C)CO)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C
)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C
@@H]4[C@@]3(CC[C@@H](C4(C)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 "2021.10.14"
},
value fval { 575, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "456.36034539"
}
},
count {
heavy-atom 33,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 5
}
}
}