PC-Compounds ::= {
{
id {
id cid 56927971
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
10,
57,
15,
64,
26,
28,
69,
6,
9,
10,
17,
7,
11,
32,
8,
15,
33,
12,
13,
34,
14,
16,
35,
13,
36,
14,
37,
38,
18,
20,
21,
39,
40,
41,
42,
19,
43,
22,
23,
44,
45,
46,
47,
19,
25,
48,
49,
24,
50,
51,
52,
53,
54,
27,
55,
56,
58,
59,
60,
26,
61,
62,
26,
63,
28,
65,
66,
29,
67,
30,
31,
68,
70,
71,
72,
73,
74,
75
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 9,
bottom 10,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 11,
bottom 7,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 13,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 16,
bottom 14,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 13,
bottom 5,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 20,
bottom 18,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 7,
bottom 19,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 9,
top 22,
bottom 23,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 27,
bottom 29,
below 67,
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
},
conformers {
{
x {
{ 65271, 10, -4 },
{ 74149, 10, -4 },
{ 2, 10, 0 },
{ 115855, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 4751, 10, -3 },
{ 5661, 10, -3 },
{ 89229, 10, -4 },
{ 65431, 10, -4 },
{ 865, 10, -2 },
{ 73931, 10, -4 },
{ 4743, 10, -3 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 47587, 10, -4 },
{ 96285, 10, -4 },
{ 79821, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 99391, 10, -4 },
{ 109176, 10, -4 },
{ 112283, 10, -4 },
{ 122068, 10, -4 },
{ 105605, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 9179, 10, -3 },
{ 59901, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 65491, 10, -4 },
{ 80433, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 9649, 10, -3 },
{ 102423, 10, -4 },
{ 59901, 10, -4 },
{ 84436, 10, -4 },
{ 75681, 10, -4 },
{ 75207, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 },
{ 7422, 10, -3 },
{ 99186, 10, -4 },
{ 93253, 10, -4 },
{ 10725, 10, -3 },
{ 114209, 10, -4 },
{ 121922, 10, -4 },
{ 123347, 10, -4 },
{ 128135, 10, -4 },
{ 12079, 10, -3 },
{ 110219, 10, -4 },
{ 101464, 10, -4 },
{ 10099, 10, -3 }
},
y {
{ 11692, 10, -4 },
{ -33623, 10, -4 },
{ -33831, 10, -4 },
{ 15431, 10, -4 },
{ -3308, 10, -4 },
{ -13308, 10, -4 },
{ -18308, 10, -4 },
{ -13308, 10, -4 },
{ -261, 10, -4 },
{ 1692, 10, -4 },
{ -16355, 10, -4 },
{ -18376, 10, -4 },
{ -3308, 10, -4 },
{ -8308, 10, -4 },
{ -28723, 10, -4 },
{ 9244, 10, -4 },
{ 6692, 10, -4 },
{ -28792, 10, -4 },
{ -34001, 10, -4 },
{ -12736, 10, -4 },
{ -8377, 10, -4 },
{ 11307, 10, -4 },
{ 16688, 10, -4 },
{ -18015, 10, -4 },
{ -3429, 10, -3 },
{ -28865, 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 },
{ 4792, 10, -4 },
{ -22024, 10, -4 },
{ -19448, 10, -4 },
{ 2518, 10, -4 },
{ -4385, 10, -4 },
{ -12455, 10, -4 },
{ -4161, 10, -4 },
{ -34923, 10, -4 },
{ 7966, 10, -4 },
{ 6692, 10, -4 },
{ 12892, 10, -4 },
{ 6692, 10, -4 },
{ -3876, 10, -3 },
{ -3873, 10, -3 },
{ -8069, 10, -4 },
{ -7915, 10, -4 },
{ -8425, 10, -4 },
{ -2177, 10, -4 },
{ -8329, 10, -4 },
{ 511, 10, -3 },
{ 10433, 10, -4 },
{ 14792, 10, -4 },
{ 20828, 10, -4 },
{ 21302, 10, -4 },
{ 12547, 10, -4 },
{ -12162, 10, -4 },
{ -19029, 10, -4 },
{ -4049, 10, -3 },
{ -39822, 10, -4 },
{ 27008, 10, -4 },
{ 21685, 10, -4 },
{ 16981, 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-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
5,
6,
7,
8,
9,
10,
12,
15,
16,
28
},
aid2 {
17,
32,
33,
34,
35,
1,
21,
2,
23,
4
}
}
}
}
}
},
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 { 729, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371F07838000000000000000000000000000001800000003060
80000000000060C00000001A00000800000F14A080020200000002008802A05200000000002000
0000080100004800101200010000400004C00008010388E8F48F8000000000000000C000060000
300001000008000000'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 "(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(1R,4S)-
4-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dod
ecahydrocyclopenta[a]phenanthren-3-one"
},
{
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 "(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R,5S)-
5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-do
decahydrocyclopenta[a]phenanthren-3-one"
},
{
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 "(7R,8R,9S,10R,12S,13
R,14S,17R)-7,12-dihydroxy-17-[(2R,5S)-5-hydrox
y-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydr
ocyclopenta[a]phenanthren-3-one"
},
{
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 "(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R,5S)-
5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-do
decahydrocyclopenta[a]phenanthren-3-one"
},
{
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 "(7R,8R,9S,10R,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-
6-methyl-5-oxidanyl-heptan-2-yl]-7,12-bis(oxidanyl)-1,2,6,7,8,9,11,12,14,15,16
,17-dodecahydrocyclopenta[a]phenanthren-3-one"
},
{
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 "(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(1R,4S)-
4-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dod
ecahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(1
4-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31
H,6-11,13-14H2,1-5H3/t16-,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 "JZKUXZQOULZTIJ-SNRWSJROSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "432.32395988"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H44O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.6"
},
{
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(C(CC3C2C(CC4=CC(=O)CCC34C)O)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([C@H](C[C@H]
3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)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 "2021.05.07"
},
value fval { 778, 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 "432.32395988"
}
},
count {
heavy-atom 31,
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
}
}
}