PC-Compounds ::= {
{
id {
id cid 222528
},
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
},
element {
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,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
11,
59,
24,
65,
28,
68,
28,
6,
10,
11,
19,
7,
14,
29,
8,
15,
30,
9,
12,
31,
13,
18,
22,
16,
20,
32,
12,
33,
34,
35,
17,
21,
36,
16,
37,
38,
17,
39,
40,
41,
42,
43,
44,
23,
45,
46,
47,
48,
49,
25,
26,
50,
24,
51,
52,
53,
54,
55,
24,
56,
57,
58,
27,
60,
61,
62,
63,
64,
28,
66,
67
},
order {
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,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 10,
bottom 11,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 14,
bottom 7,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 15,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 12,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 18,
bottom 13,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 20,
bottom 16,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 12,
bottom 5,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 21,
bottom 17,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 10,
top 25,
bottom 26,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 21,
bottom 23,
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
},
conformers {
{
x {
{ 70628, 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 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 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 },
{ 89793, 10, -4 },
{ 81038, 10, -4 },
{ 80564, 10, -4 },
{ 2, 10, 0 },
{ 104543, 10, -4 },
{ 98611, 10, -4 },
{ 123707, 10, -4 }
},
y {
{ 12008, 10, -4 },
{ -33515, 10, -4 },
{ 32695, 10, -4 },
{ 15747, 10, -4 },
{ -2992, 10, -4 },
{ -12992, 10, -4 },
{ -17992, 10, -4 },
{ -12992, 10, -4 },
{ -1806, 10, -3 },
{ 55, 10, -4 },
{ 2008, 10, -4 },
{ -2992, 10, -4 },
{ -28476, 10, -4 },
{ -16039, 10, -4 },
{ -28407, 10, -4 },
{ -7992, 10, -4 },
{ -33685, 10, -4 },
{ -1242, 10, -3 },
{ 7008, 10, -4 },
{ 956, 10, -3 },
{ -33974, 10, -4 },
{ -8061, 10, -4 },
{ -17699, 10, -4 },
{ -28549, 10, -4 },
{ 11623, 10, -4 },
{ 17004, 10, -4 },
{ 21128, 10, -4 },
{ 2319, 10, -3 },
{ -21444, 10, -4 },
{ -22185, 10, -4 },
{ -8742, 10, -4 },
{ 1374, 10, -4 },
{ 5108, 10, -4 },
{ 2834, 10, -4 },
{ -4069, 10, -4 },
{ -36976, 10, -4 },
{ -21708, 10, -4 },
{ -19132, 10, -4 },
{ -34211, 10, -4 },
{ -27252, 10, -4 },
{ -12139, 10, -4 },
{ -3845, 10, -4 },
{ -38444, 10, -4 },
{ -38414, 10, -4 },
{ -7753, 10, -4 },
{ -7599, 10, -4 },
{ 7008, 10, -4 },
{ 13208, 10, -4 },
{ 7008, 10, -4 },
{ 15454, 10, -4 },
{ -38734, 10, -4 },
{ -38703, 10, -4 },
{ -8109, 10, -4 },
{ -1861, 10, -4 },
{ -8013, 10, -4 },
{ -11846, 10, -4 },
{ -18713, 10, -4 },
{ -34749, 10, -4 },
{ 15108, 10, -4 },
{ 5426, 10, -4 },
{ 10749, 10, -4 },
{ 21144, 10, -4 },
{ 21618, 10, -4 },
{ 12863, 10, -4 },
{ -30395, 10, -4 },
{ 27324, 10, -4 },
{ 22001, 10, -4 },
{ 33974, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
5,
6,
7,
8,
9,
10,
11,
13,
20,
24
},
aid2 {
19,
29,
30,
31,
22,
32,
1,
36,
26,
2
}
}
}
}
}
},
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 { 605, 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 4
},
{
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 3
},
{
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
0000000100000000101200000000400004000000000188C8F08F8000000000000000C000060000
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,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-1
0,13-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 "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,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-1
0,13-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 "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4R)-4-[(3R,5R,8R,9S,10
S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dim
ethyl-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,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-1
0,13-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 "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3
,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopen
ta[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,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-1
0,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-1
2-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,
27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,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 "KXGVEGMKQFWNSR-LLQZFEROSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 49, 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 "392.29265975"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H40O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "392.6"
},
{
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(CC3C2CCC4C3(CCC(C4)O)C)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]2C
C[C@H]4[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 "2021.10.14"
},
value fval { 778, 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 "392.29265975"
}
},
count {
heavy-atom 28,
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
}
}
}