PC-Compounds ::= {
{
id {
id cid 221493
},
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
},
element {
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,
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,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
12,
59,
16,
62,
25,
66,
29,
69,
29,
7,
11,
12,
20,
8,
15,
30,
9,
16,
31,
10,
13,
32,
14,
19,
23,
17,
21,
33,
13,
34,
35,
36,
18,
22,
37,
17,
38,
39,
18,
40,
41,
42,
43,
44,
24,
45,
46,
47,
48,
49,
26,
27,
50,
25,
51,
52,
53,
54,
55,
25,
56,
57,
58,
28,
60,
61,
63,
64,
65,
29,
67,
68
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 11,
bottom 12,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 15,
bottom 8,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 16,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 19,
bottom 14,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 21,
bottom 17,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 13,
bottom 6,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 22,
bottom 18,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 8,
bottom 18,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 11,
top 26,
bottom 27,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 22,
bottom 24,
below 58,
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
},
conformers {
{
x {
{ 70628, 10, -4 },
{ 79506, 10, -4 },
{ 25357, 10, -4 },
{ 11764, 10, -3 },
{ 121212, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 52868, 10, -4 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 52787, 10, -4 },
{ 8875, 10, -3 },
{ 70789, 10, -4 },
{ 94586, 10, -4 },
{ 61808, 10, -4 },
{ 43599, 10, -4 },
{ 79288, 10, -4 },
{ 91857, 10, -4 },
{ 43433, 10, -4 },
{ 52945, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 101642, 10, -4 },
{ 85179, 10, -4 },
{ 104749, 10, -4 },
{ 114534, 10, -4 },
{ 80188, 10, -4 },
{ 78022, 10, -4 },
{ 69329, 10, -4 },
{ 97148, 10, -4 },
{ 65259, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 5282, 10, -3 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 76116, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 93783, 10, -4 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 34025, 10, -4 },
{ 65259, 10, -4 },
{ 101848, 10, -4 },
{ 10778, 10, -3 },
{ 79578, 10, -4 },
{ 89793, 10, -4 },
{ 81038, 10, -4 },
{ 80564, 10, -4 },
{ 2, 10, 0 },
{ 104543, 10, -4 },
{ 98611, 10, -4 },
{ 123707, 10, -4 }
},
y {
{ 14774, 10, -4 },
{ -3054, 10, -3 },
{ -30749, 10, -4 },
{ 35462, 10, -4 },
{ 18513, 10, -4 },
{ -226, 10, -4 },
{ -10226, 10, -4 },
{ -15226, 10, -4 },
{ -10226, 10, -4 },
{ -15294, 10, -4 },
{ 2821, 10, -4 },
{ 4774, 10, -4 },
{ -226, 10, -4 },
{ -2571, 10, -3 },
{ -13273, 10, -4 },
{ -25641, 10, -4 },
{ -5226, 10, -4 },
{ -30918, 10, -4 },
{ -9653, 10, -4 },
{ 9774, 10, -4 },
{ 12327, 10, -4 },
{ -31208, 10, -4 },
{ -5295, 10, -4 },
{ -14933, 10, -4 },
{ -25783, 10, -4 },
{ 14389, 10, -4 },
{ 1977, 10, -3 },
{ 23894, 10, -4 },
{ 25956, 10, -4 },
{ -18678, 10, -4 },
{ -19419, 10, -4 },
{ -5976, 10, -4 },
{ 414, 10, -3 },
{ 7874, 10, -4 },
{ 56, 10, -2 },
{ -1302, 10, -4 },
{ -3421, 10, -3 },
{ -18942, 10, -4 },
{ -16365, 10, -4 },
{ -22469, 10, -4 },
{ -9373, 10, -4 },
{ -1079, 10, -4 },
{ -35678, 10, -4 },
{ -35647, 10, -4 },
{ -4987, 10, -4 },
{ -4833, 10, -4 },
{ 9774, 10, -4 },
{ 15974, 10, -4 },
{ 9774, 10, -4 },
{ 1822, 10, -3 },
{ -35967, 10, -4 },
{ -35936, 10, -4 },
{ -5342, 10, -4 },
{ 905, 10, -4 },
{ -5247, 10, -4 },
{ -908, 10, -3 },
{ -15947, 10, -4 },
{ -31983, 10, -4 },
{ 17874, 10, -4 },
{ 8192, 10, -4 },
{ 13515, 10, -4 },
{ -3674, 10, -3 },
{ 2391, 10, -3 },
{ 24384, 10, -4 },
{ 15629, 10, -4 },
{ -27628, 10, -4 },
{ 30091, 10, -4 },
{ 24768, 10, -4 },
{ 3674, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
6,
7,
8,
9,
10,
11,
12,
14,
16,
21,
25
},
aid2 {
20,
30,
31,
32,
23,
33,
1,
37,
2,
27,
3
}
}
}
}
}
},
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 { 637, 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 5
},
{
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 4
},
{
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 4
},
{
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 '00000371F07838000000000000000000000000000001800000003060
C0000000000060C00000001A00000800000F14A080020208000002000800009008000000000000
0000000100000000101200000000400004000000000188E8F48F8000000000000000C000060000
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 "(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihyd
roxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclop
enta[a]phenanthren-17-yl]pentanoic acid"
},
{
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 "(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihyd
roxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclop
enta[a]phenanthren-17-yl]pentanoic acid"
},
{
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 "(4R)-4-[(3R,5S,7R,8R,9<
I>S,10S,12S,13R,14S,17R)-3,7,12-trihydr
oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-
cyclopenta[a]phenanthren-17-yl]pentanoic acid"
},
{
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 "(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihyd
roxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclop
enta[a]phenanthren-17-yl]pentanoic acid"
},
{
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 "(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethy
l-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cy
clopenta[a]phenanthren-17-yl]pentanoic acid"
},
{
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 "(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihyd
roxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclop
enta[a]phenanthren-17-yl]valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20
(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3
H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BHQCQFFYRZLCQQ-OELDTZBJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 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 "408.28757437"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H40O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "408.6"
},
{
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(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)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](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[
C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)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 "2021.10.14"
},
value fval { 98, 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 "408.28757437"
}
},
count {
heavy-atom 29,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}