PC-Compounds ::= {
{
id {
id cid 73177
},
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,
82
},
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,
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,
2,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34
},
aid2 {
26,
31,
75,
32,
81,
33,
82,
6,
7,
12,
16,
8,
10,
17,
9,
15,
35,
9,
36,
37,
38,
39,
13,
21,
13,
14,
22,
23,
18,
40,
41,
18,
19,
20,
42,
24,
27,
43,
44,
45,
46,
47,
48,
49,
50,
26,
28,
29,
21,
51,
52,
53,
25,
54,
55,
56,
57,
58,
30,
59,
60,
26,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
31,
72,
73,
32,
74,
33,
34,
76,
77,
78,
79,
80
},
order {
double,
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,
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
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 12,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 10,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 15,
bottom 9,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 13,
top 22,
bottom 14,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 20,
bottom 19,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 7,
top 24,
bottom 27,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 2,
top 30,
bottom 32,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 31,
bottom 33,
below 34,
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,
75,
76,
77,
78,
79,
80,
81,
82
},
conformers {
{
x {
{ 2, 10, 0 },
{ 115855, 10, -4 },
{ 121788, 10, -4 },
{ 125175, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 89229, 10, -4 },
{ 65271, 10, -4 },
{ 4751, 10, -3 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4743, 10, -3 },
{ 865, 10, -2 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 5661, 10, -3 },
{ 38076, 10, -4 },
{ 56451, 10, -4 },
{ 65431, 10, -4 },
{ 38242, 10, -4 },
{ 47587, 10, -4 },
{ 96285, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 79821, 10, -4 },
{ 33109, 10, -4 },
{ 43109, 10, -4 },
{ 99391, 10, -4 },
{ 109176, 10, -4 },
{ 112283, 10, -4 },
{ 11539, 10, -3 },
{ 102778, 10, -4 },
{ 9179, 10, -3 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 47463, 10, -4 },
{ 80433, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 67731, 10, -4 },
{ 73931, 10, -4 },
{ 80131, 10, -4 },
{ 51241, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 70836, 10, -4 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 9649, 10, -3 },
{ 102423, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 84436, 10, -4 },
{ 75681, 10, -4 },
{ 75207, 10, -4 },
{ 27728, 10, -4 },
{ 3003, 10, -3 },
{ 3849, 10, -3 },
{ 37752, 10, -4 },
{ 4623, 10, -3 },
{ 48466, 10, -4 },
{ 99186, 10, -4 },
{ 93253, 10, -4 },
{ 10725, 10, -3 },
{ 121922, 10, -4 },
{ 115184, 10, -4 },
{ 109251, 10, -4 },
{ 104704, 10, -4 },
{ 96885, 10, -4 },
{ 100852, 10, -4 },
{ 126403, 10, -4 },
{ 127101, 10, -4 }
},
y {
{ -37267, 10, -4 },
{ 11996, 10, -4 },
{ 25837, 10, -4 },
{ 40511, 10, -4 },
{ -6743, 10, -4 },
{ -16743, 10, -4 },
{ -3696, 10, -4 },
{ -19791, 10, -4 },
{ -11743, 10, -4 },
{ -21743, 10, -4 },
{ -21812, 10, -4 },
{ -1743, 10, -4 },
{ -16743, 10, -4 },
{ -32228, 10, -4 },
{ 5809, 10, -4 },
{ 3257, 10, -4 },
{ -26743, 10, -4 },
{ -6743, 10, -4 },
{ -37725, 10, -4 },
{ -37436, 10, -4 },
{ -32158, 10, -4 },
{ -16171, 10, -4 },
{ -11812, 10, -4 },
{ 7871, 10, -4 },
{ -2145, 10, -3 },
{ -323, 10, -2 },
{ 13252, 10, -4 },
{ -46405, 10, -4 },
{ -46366, 10, -4 },
{ 17376, 10, -4 },
{ 19439, 10, -4 },
{ 28944, 10, -4 },
{ 38449, 10, -4 },
{ 32051, 10, -4 },
{ -2377, 10, -4 },
{ -2546, 10, -3 },
{ -22883, 10, -4 },
{ -15891, 10, -4 },
{ -7596, 10, -4 },
{ 3006, 10, -4 },
{ 3006, 10, -4 },
{ -40728, 10, -4 },
{ 4531, 10, -4 },
{ 3257, 10, -4 },
{ 9457, 10, -4 },
{ 3257, 10, -4 },
{ -26743, 10, -4 },
{ -32943, 10, -4 },
{ -26743, 10, -4 },
{ -3643, 10, -4 },
{ -42196, 10, -4 },
{ -42165, 10, -4 },
{ -35196, 10, -4 },
{ -11504, 10, -4 },
{ -11351, 10, -4 },
{ -1186, 10, -3 },
{ -5612, 10, -4 },
{ -11764, 10, -4 },
{ 1675, 10, -4 },
{ 6998, 10, -4 },
{ -15598, 10, -4 },
{ -22464, 10, -4 },
{ 17393, 10, -4 },
{ 17867, 10, -4 },
{ 9112, 10, -4 },
{ -43325, 10, -4 },
{ -51786, 10, -4 },
{ -49484, 10, -4 },
{ -49487, 10, -4 },
{ -51723, 10, -4 },
{ -43245, 10, -4 },
{ 23573, 10, -4 },
{ 1825, 10, -3 },
{ 13546, 10, -4 },
{ 13274, 10, -4 },
{ 44646, 10, -4 },
{ 39323, 10, -4 },
{ 37944, 10, -4 },
{ 33977, 10, -4 },
{ 26157, 10, -4 },
{ 29978, 10, -4 },
{ 46405, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wavy
},
aid1 {
5,
6,
7,
11,
14,
15,
31,
32
},
aid2 {
16,
17,
35,
23,
42,
27,
2,
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 { 902, 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 6
},
{
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 '00000371F07838000000000000000000000000000001800000003040
80000000000040800000001A00000800000F54A080020200000002008802A05200000000002000
0000080100000809101200000000400005800009800388C8F08F80000000000000000000040000
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 "(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(1R,4S)-
4,5,6-trihydroxy-1,5-dimethyl-hexyl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[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 "2021.10.14"
},
value sval "(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-
5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[
a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5R,10S,13R,14R,17R)-4,
4,10,13,14-pentamethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylhept
an-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-
5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[
a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-
6-methyl-5,6,7-tris(oxidanyl)heptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclope
nta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(1R,4S)-
4,5,6-trihydroxy-1,5-dimethyl-hexyl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a
]phenanthren-3-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/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-
29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,
23,25,31,33-34H,8,10-12,14-18H2,1-7H3/t19-,20-,23+,25+,27-,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 "KASALCUNLBTNAA-VIKWRQSJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 48, 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 "472.35526001"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H48O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "472.7"
},
{
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)O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)
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@@H](C(C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=
CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)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 { 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 "472.35526001"
}
},
count {
heavy-atom 34,
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
}
}
}