PC-Compounds ::= {
{
id {
id cid 6857542
},
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
},
element {
s,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33
},
aid2 {
2,
3,
4,
5,
27,
78,
32,
79,
8,
11,
12,
19,
9,
14,
34,
10,
17,
35,
13,
15,
36,
16,
18,
37,
15,
38,
39,
20,
21,
23,
16,
40,
41,
42,
43,
44,
45,
22,
46,
47,
26,
28,
48,
49,
50,
51,
22,
24,
25,
52,
53,
54,
55,
56,
57,
27,
58,
59,
27,
60,
61,
29,
62,
63,
64,
65,
66,
67,
30,
68,
69,
31,
70,
71,
32,
33,
72,
73,
74,
75,
76,
77
},
order {
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 11,
bottom 12,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 14,
bottom 9,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 17,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 13,
bottom 15,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 18,
bottom 16,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 21,
bottom 20,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 11,
top 26,
bottom 28,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 2,
top 25,
bottom 24,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 32,
bottom 33,
below 72,
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
},
conformers {
{
x {
{ 34022, 10, -4 },
{ 42663, 10, -4 },
{ 25381, 10, -4 },
{ 28989, 10, -4 },
{ 39056, 10, -4 },
{ 147838, 10, -4 },
{ 96594, 10, -4 },
{ 96594, 10, -4 },
{ 87934, 10, -4 },
{ 79273, 10, -4 },
{ 106056, 10, -4 },
{ 87934, 10, -4 },
{ 70173, 10, -4 },
{ 106056, 10, -4 },
{ 79273, 10, -4 },
{ 111892, 10, -4 },
{ 88094, 10, -4 },
{ 109163, 10, -4 },
{ 96594, 10, -4 },
{ 70093, 10, -4 },
{ 60905, 10, -4 },
{ 79114, 10, -4 },
{ 7025, 10, -3 },
{ 60739, 10, -4 },
{ 51426, 10, -4 },
{ 118948, 10, -4 },
{ 51343, 10, -4 },
{ 102484, 10, -4 },
{ 122054, 10, -4 },
{ 13184, 10, -3 },
{ 134946, 10, -4 },
{ 144731, 10, -4 },
{ 128268, 10, -4 },
{ 97493, 10, -4 },
{ 95328, 10, -4 },
{ 86635, 10, -4 },
{ 114453, 10, -4 },
{ 91919, 10, -4 },
{ 83948, 10, -4 },
{ 103546, 10, -4 },
{ 11143, 10, -3 },
{ 77153, 10, -4 },
{ 73168, 10, -4 },
{ 116501, 10, -4 },
{ 116501, 10, -4 },
{ 90275, 10, -4 },
{ 94186, 10, -4 },
{ 103096, 10, -4 },
{ 102794, 10, -4 },
{ 96594, 10, -4 },
{ 90394, 10, -4 },
{ 64987, 10, -4 },
{ 57006, 10, -4 },
{ 79138, 10, -4 },
{ 7645, 10, -3 },
{ 70298, 10, -4 },
{ 64051, 10, -4 },
{ 56766, 10, -4 },
{ 64748, 10, -4 },
{ 49381, 10, -4 },
{ 4531, 10, -3 },
{ 119153, 10, -4 },
{ 125086, 10, -4 },
{ 45991, 10, -4 },
{ 107099, 10, -4 },
{ 98344, 10, -4 },
{ 9787, 10, -3 },
{ 121849, 10, -4 },
{ 115916, 10, -4 },
{ 132045, 10, -4 },
{ 137978, 10, -4 },
{ 136872, 10, -4 },
{ 144937, 10, -4 },
{ 150869, 10, -4 },
{ 132882, 10, -4 },
{ 124127, 10, -4 },
{ 123653, 10, -4 },
{ 2, 10, 0 },
{ 153905, 10, -4 }
},
y {
{ -32691, 10, -4 },
{ -37724, 10, -4 },
{ -27658, 10, -4 },
{ -41332, 10, -4 },
{ -2405, 10, -3 },
{ 40054, 10, -4 },
{ -7201, 10, -4 },
{ -17201, 10, -4 },
{ -22201, 10, -4 },
{ -17201, 10, -4 },
{ -4154, 10, -4 },
{ -2201, 10, -4 },
{ -2227, 10, -3 },
{ -20248, 10, -4 },
{ -7201, 10, -4 },
{ -12201, 10, -4 },
{ -32616, 10, -4 },
{ 5351, 10, -4 },
{ 2799, 10, -4 },
{ -32686, 10, -4 },
{ -16629, 10, -4 },
{ -37894, 10, -4 },
{ -1227, 10, -3 },
{ -38183, 10, -4 },
{ -21908, 10, -4 },
{ 7414, 10, -4 },
{ -32758, 10, -4 },
{ 12794, 10, -4 },
{ 16919, 10, -4 },
{ 18981, 10, -4 },
{ 28486, 10, -4 },
{ 30548, 10, -4 },
{ 35929, 10, -4 },
{ -25654, 10, -4 },
{ -26394, 10, -4 },
{ -12951, 10, -4 },
{ -2835, 10, -4 },
{ 2548, 10, -4 },
{ 2548, 10, -4 },
{ -25918, 10, -4 },
{ -23341, 10, -4 },
{ -1375, 10, -4 },
{ -8278, 10, -4 },
{ -16348, 10, -4 },
{ -8054, 10, -4 },
{ -3842, 10, -3 },
{ -31461, 10, -4 },
{ 4073, 10, -4 },
{ 2799, 10, -4 },
{ 8999, 10, -4 },
{ 2799, 10, -4 },
{ -11962, 10, -4 },
{ -11808, 10, -4 },
{ -44094, 10, -4 },
{ -12318, 10, -4 },
{ -607, 10, -3 },
{ -12222, 10, -4 },
{ -42943, 10, -4 },
{ -42912, 10, -4 },
{ -16055, 10, -4 },
{ -22922, 10, -4 },
{ 1217, 10, -4 },
{ 654, 10, -3 },
{ -29627, 10, -4 },
{ 16935, 10, -4 },
{ 17409, 10, -4 },
{ 8654, 10, -4 },
{ 23115, 10, -4 },
{ 17792, 10, -4 },
{ 12784, 10, -4 },
{ 18107, 10, -4 },
{ 34379, 10, -4 },
{ 24352, 10, -4 },
{ 29675, 10, -4 },
{ 4007, 10, -3 },
{ 40544, 10, -4 },
{ 31788, 10, -4 },
{ -30737, 10, -4 },
{ 41332, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wavy
},
aid1 {
7,
8,
9,
10,
11,
13,
18,
27,
31
},
aid2 {
19,
34,
35,
36,
37,
23,
28,
2,
33
}
}
}
}
}
},
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 { 832, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 8
},
{
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 '00000371F07838004000000000000000000000000001800000003060
80000000000060800000001A00000800000F14A080020200000002808002204200300000002000
0000080000000800100200010000400004C00008000380C0F00F8000000000000000C000040000
200001000008000000'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,8S,9S,10R,13R,14S,17R)-17-[(1R)-6-hydroxy-1,5-dimethy
l-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopent
a[a]phenanthren-3-yl] hydrogen sulfate"
},
{
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 "sulfuric acid
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dim
ethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-
yl] ester"
},
{
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,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimeth
yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthre
n-3-yl] hydrogen sulfate"
},
{
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,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylhep
tan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopen
ta[a]phenanthren-3-yl] hydrogen sulfate"
},
{
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,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-meth
yl-7-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclop
enta[a]phenanthren-3-yl] hydrogen sulfate"
},
{
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 "sulfuric acid
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dime
thyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-y
l] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9
-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25
,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18?,19-,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 "QCSROMOVNFYJNF-CCDZVGGQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 68, 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 "482.30659574"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H46O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C)CO"
},
{
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](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4
[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)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 "2021.05.07"
},
value fval { 922, 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 "482.30659574"
}
},
count {
heavy-atom 33,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}