PC-Compounds ::= {
{
id {
id cid 11025495
},
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
},
element {
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,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
22,
65,
3,
6,
7,
14,
4,
9,
29,
5,
12,
30,
8,
10,
31,
11,
13,
32,
10,
33,
34,
15,
16,
18,
11,
35,
36,
37,
38,
39,
40,
17,
41,
42,
21,
23,
43,
44,
45,
46,
17,
19,
20,
47,
48,
49,
50,
51,
52,
22,
53,
54,
22,
55,
56,
24,
57,
58,
59,
60,
61,
62,
25,
63,
64,
26,
66,
67,
27,
28,
68,
69,
70,
71,
72,
73,
74
},
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,
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
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 6,
bottom 7,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 9,
bottom 4,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 5,
bottom 12,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 8,
bottom 10,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 13,
bottom 11,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 16,
bottom 15,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 21,
bottom 23,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 19,
bottom 20,
below 59,
parity any,
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
},
conformers {
{
x {
{ 25357, 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 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 93783, 10, -4 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 61832, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 101848, 10, -4 },
{ 10778, 10, -3 },
{ 34025, 10, -4 },
{ 89793, 10, -4 },
{ 81038, 10, -4 },
{ 80564, 10, -4 },
{ 104543, 10, -4 },
{ 98611, 10, -4 },
{ 2, 10, 0 },
{ 114739, 10, -4 },
{ 120672, 10, -4 },
{ 121781, 10, -4 },
{ 128704, 10, -4 },
{ 133492, 10, -4 },
{ 126147, 10, -4 },
{ 115577, 10, -4 },
{ 106821, 10, -4 },
{ 106347, 10, -4 }
},
y {
{ -36598, 10, -4 },
{ -6074, 10, -4 },
{ -16074, 10, -4 },
{ -21074, 10, -4 },
{ -16074, 10, -4 },
{ -3027, 10, -4 },
{ -1074, 10, -4 },
{ -21143, 10, -4 },
{ -19122, 10, -4 },
{ -6074, 10, -4 },
{ -11074, 10, -4 },
{ -31489, 10, -4 },
{ 6478, 10, -4 },
{ 3926, 10, -4 },
{ -31559, 10, -4 },
{ -15502, 10, -4 },
{ -36767, 10, -4 },
{ -11143, 10, -4 },
{ -37056, 10, -4 },
{ -20781, 10, -4 },
{ 854, 10, -3 },
{ -31631, 10, -4 },
{ 13921, 10, -4 },
{ 18046, 10, -4 },
{ 20108, 10, -4 },
{ 29613, 10, -4 },
{ 31675, 10, -4 },
{ 37056, 10, -4 },
{ -24527, 10, -4 },
{ -25267, 10, -4 },
{ -11824, 10, -4 },
{ -1708, 10, -4 },
{ 3675, 10, -4 },
{ 3675, 10, -4 },
{ -24791, 10, -4 },
{ -22214, 10, -4 },
{ -248, 10, -4 },
{ -7151, 10, -4 },
{ -15222, 10, -4 },
{ -6927, 10, -4 },
{ -37293, 10, -4 },
{ -30334, 10, -4 },
{ 12371, 10, -4 },
{ 3926, 10, -4 },
{ 10126, 10, -4 },
{ 3926, 10, -4 },
{ -10835, 10, -4 },
{ -10682, 10, -4 },
{ -42967, 10, -4 },
{ -11191, 10, -4 },
{ -4943, 10, -4 },
{ -11095, 10, -4 },
{ -41816, 10, -4 },
{ -41785, 10, -4 },
{ -14929, 10, -4 },
{ -21795, 10, -4 },
{ 2344, 10, -4 },
{ 7667, 10, -4 },
{ -37831, 10, -4 },
{ 18062, 10, -4 },
{ 18536, 10, -4 },
{ 9781, 10, -4 },
{ 24242, 10, -4 },
{ 18919, 10, -4 },
{ -33477, 10, -4 },
{ 13911, 10, -4 },
{ 19234, 10, -4 },
{ 24998, 10, -4 },
{ 25608, 10, -4 },
{ 32954, 10, -4 },
{ 37742, 10, -4 },
{ 41197, 10, -4 },
{ 41671, 10, -4 },
{ 32915, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wavy
},
aid1 {
2,
3,
4,
5,
6,
8,
13,
22
},
aid2 {
14,
29,
30,
31,
32,
18,
23,
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 { 591, 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 1
},
{
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 1
},
{
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 '00000371F07820000000000000000000000000000001800000003060
80000000000060800000001A00000800000F14A080020200000002008002204200000000002000
0000080000000800100200010000400004C00008000380C0F00F8000000000000000C000040000
200001000008000000'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 "(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-
dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren
-3-ol"
},
{
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 "(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhe
ptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthr
en-3-ol"
},
{
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 "(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,
14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol"
},
{
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 "(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhe
ptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthr
en-3-ol"
},
{
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 "(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhe
ptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthr
en-3-ol"
},
{
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 "(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-
dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren
-3-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20
-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,
1-5H3/t19-,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 "2021.10.14"
},
value sval "HVYWMOMLDIMFJA-FNOPAARDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 87, 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 "386.354866087"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H46O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "386.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)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](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[
C@@]3(CCC(C4)O)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 { 202, 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 "386.354866087"
}
},
count {
heavy-atom 28,
atom-chiral 8,
atom-chiral-def 7,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}