PC-Compounds ::= {
{
id {
id cid 44422314
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
21,
72,
24,
75,
4,
5,
11,
19,
7,
10,
20,
12,
17,
33,
8,
9,
18,
23,
9,
15,
14,
16,
34,
13,
12,
35,
36,
13,
37,
38,
39,
40,
41,
42,
21,
25,
26,
16,
43,
44,
45,
46,
24,
27,
47,
22,
48,
49,
50,
51,
52,
53,
54,
55,
22,
56,
57,
58,
59,
60,
61,
28,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
29,
73,
74,
30,
76,
31,
32,
77,
78,
79,
80,
81,
82
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 11,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 10,
bottom 7,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 17,
bottom 12,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 8,
top 9,
bottom 18,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 16,
bottom 14,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 24,
bottom 27,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 22,
bottom 14,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 17,
bottom 28,
below 62,
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,
76,
77,
78,
79,
80,
81,
82
},
conformers {
{
x {
{ 25357, 10, -4 },
{ 108321, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 8875, 10, -3 },
{ 52868, 10, -4 },
{ 70628, 10, -4 },
{ 52787, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 94586, 10, -4 },
{ 61968, 10, -4 },
{ 43433, 10, -4 },
{ 70789, 10, -4 },
{ 61808, 10, -4 },
{ 91857, 10, -4 },
{ 43599, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 34037, 10, -4 },
{ 3412, 10, -3 },
{ 52945, 10, -4 },
{ 101642, 10, -4 },
{ 38467, 10, -4 },
{ 48466, 10, -4 },
{ 85179, 10, -4 },
{ 104749, 10, -4 },
{ 114534, 10, -4 },
{ 11764, 10, -3 },
{ 127425, 10, -4 },
{ 110962, 10, -4 },
{ 97148, 10, -4 },
{ 5282, 10, -3 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 93783, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 85488, 10, -4 },
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{ 79288, 10, -4 },
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{ 34025, 10, -4 },
{ 32075, 10, -4 },
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{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 99716, 10, -4 },
{ 33085, 10, -4 },
{ 35387, 10, -4 },
{ 43848, 10, -4 },
{ 43109, 10, -4 },
{ 51587, 10, -4 },
{ 53824, 10, -4 },
{ 89793, 10, -4 },
{ 81038, 10, -4 },
{ 80564, 10, -4 },
{ 2, 10, 0 },
{ 104543, 10, -4 },
{ 98611, 10, -4 },
{ 114387, 10, -4 },
{ 118674, 10, -4 },
{ 128704, 10, -4 },
{ 133492, 10, -4 },
{ 126147, 10, -4 },
{ 115577, 10, -4 },
{ 106821, 10, -4 },
{ 106347, 10, -4 }
},
y {
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{ 5437, 10, -4 },
{ -1735, 10, -4 },
{ -11735, 10, -4 },
{ 1313, 10, -4 },
{ -16803, 10, -4 },
{ -16735, 10, -4 },
{ -27219, 10, -4 },
{ -11735, 10, -4 },
{ -14782, 10, -4 },
{ 3265, 10, -4 },
{ -6735, 10, -4 },
{ -1735, 10, -4 },
{ -32716, 10, -4 },
{ -2715, 10, -3 },
{ -32427, 10, -4 },
{ 10818, 10, -4 },
{ -11162, 10, -4 },
{ 8265, 10, -4 },
{ -21735, 10, -4 },
{ -27291, 10, -4 },
{ -16442, 10, -4 },
{ -6803, 10, -4 },
{ 1288, 10, -3 },
{ -41396, 10, -4 },
{ -41357, 10, -4 },
{ 18261, 10, -4 },
{ 22385, 10, -4 },
{ 24448, 10, -4 },
{ 33953, 10, -4 },
{ 36015, 10, -4 },
{ 41396, 10, -4 },
{ 2632, 10, -4 },
{ -35719, 10, -4 },
{ -20451, 10, -4 },
{ -17874, 10, -4 },
{ 8015, 10, -4 },
{ 8015, 10, -4 },
{ -10882, 10, -4 },
{ -2587, 10, -4 },
{ 4092, 10, -4 },
{ -2811, 10, -4 },
{ -32954, 10, -4 },
{ -25995, 10, -4 },
{ -37187, 10, -4 },
{ -37156, 10, -4 },
{ 16711, 10, -4 },
{ -6496, 10, -4 },
{ -6342, 10, -4 },
{ 8265, 10, -4 },
{ 14465, 10, -4 },
{ 8265, 10, -4 },
{ -21735, 10, -4 },
{ -27935, 10, -4 },
{ -21735, 10, -4 },
{ -33491, 10, -4 },
{ -10589, 10, -4 },
{ -17456, 10, -4 },
{ -6851, 10, -4 },
{ -604, 10, -4 },
{ -6756, 10, -4 },
{ 6987, 10, -4 },
{ -38316, 10, -4 },
{ -46777, 10, -4 },
{ -44475, 10, -4 },
{ -44478, 10, -4 },
{ -46715, 10, -4 },
{ -38236, 10, -4 },
{ 22402, 10, -4 },
{ 22876, 10, -4 },
{ 1412, 10, -3 },
{ -29137, 10, -4 },
{ 28582, 10, -4 },
{ 23259, 10, -4 },
{ 6716, 10, -4 },
{ 19833, 10, -4 },
{ 29948, 10, -4 },
{ 37294, 10, -4 },
{ 42082, 10, -4 },
{ 45536, 10, -4 },
{ 4601, 10, -3 },
{ 37255, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
3,
4,
5,
6,
8,
17,
21,
24
},
aid2 {
19,
20,
33,
23,
34,
27,
1,
2
}
}
}
}
}
},
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 { 802, 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 2
},
{
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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371F07830000000000000000000000000000001800000003040
80000000000040C00000001A00000800000F14A080020200000002008002204200000000002000
0000080000000800100200010000400004C00008000380C0F00F80000000000000004000060000
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 "(3S,5R,10S,13R,14R,17R)-17-[(1S,2R)-2-hydroxy-1,5-dimethyl
-hex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cy
clopenta[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 "2021.05.07"
},
value sval "(3S,5R,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methylhept
-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyc
lopenta[a]phenanthren-3-ol"
},
{
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 "(3S,5R,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,
14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phena
nthren-3-ol"
},
{
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 "(3S,5R,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methylhept
-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyc
lopenta[a]phenanthren-3-ol"
},
{
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 "(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3
R)-6-methyl-3-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-c
yclopenta[a]phenanthren-3-ol"
},
{
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 "(3S,5R,10S,13R,14R,17R)-17-[(1S,2R)-2-hydroxy-1,5-dimethyl
-hex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cy
clopenta[a]phenanthren-3-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H50O2/c1-19(2)9-11-24(31)20(3)21-13-17-30(8)23
-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h9,20-21,24-26,31-
32H,10-18H2,1-8H3/t20-,21+,24+,25-,26-,28+,29+,30-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KKWJCGCIAHLFNE-KFPHZHIMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 78, 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 "442.381080833"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H50O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(CC=C(C)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]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@
@H](C4(C)C)O)C)C)C)[C@@H](CC=C(C)C)O"
},
{
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 { 405, 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 "442.381080833"
}
},
count {
heavy-atom 32,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}