PC-Compounds ::= {
{
id {
id cid 10348156
},
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,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93
},
element {
o,
o,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
17,
69,
21,
33,
24,
34,
28,
35,
29,
75,
33,
34,
35,
10,
13,
15,
23,
14,
18,
42,
12,
14,
17,
43,
16,
20,
26,
19,
22,
44,
25,
17,
45,
46,
21,
24,
47,
48,
19,
49,
50,
51,
52,
27,
53,
54,
25,
55,
29,
30,
56,
57,
58,
59,
28,
60,
61,
62,
63,
64,
28,
65,
66,
67,
31,
68,
70,
71,
72,
32,
73,
74,
36,
76,
77,
37,
38,
39,
40,
41,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 15,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 18,
bottom 14,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 12,
top 17,
bottom 14,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 20,
bottom 16,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 22,
bottom 19,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 21,
bottom 24,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 11,
bottom 15,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 25,
bottom 16,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 13,
top 29,
bottom 30,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 28,
bottom 16,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 27,
bottom 24,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 5,
top 22,
bottom 31,
below 68,
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,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93
},
conformers {
{
x {
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{ 7381, 10, -3 },
{ 55435, 10, -4 },
{ 3732, 10, -3 },
{ 120284, 10, -4 },
{ 9113, 10, -3 },
{ 38114, 10, -4 },
{ 28718, 10, -4 },
{ 91251, 10, -4 },
{ 91251, 10, -4 },
{ 73931, 10, -4 },
{ 64831, 10, -4 },
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{ 82591, 10, -4 },
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{ 6475, 10, -3 },
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{ 55396, 10, -4 },
{ 82752, 10, -4 },
{ 64908, 10, -4 },
{ 46084, 10, -4 },
{ 46, 10, -1 },
{ 113605, 10, -4 },
{ 97142, 10, -4 },
{ 116712, 10, -4 },
{ 126497, 10, -4 },
{ 82489, 10, -4 },
{ 46794, 10, -4 },
{ 2868, 10, -3 },
{ 129603, 10, -4 },
{ 82528, 10, -4 },
{ 46832, 10, -4 },
{ 2, 10, 0 },
{ 139388, 10, -4 },
{ 122925, 10, -4 },
{ 92151, 10, -4 },
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{ 13811, 10, -3 },
{ 12754, 10, -3 },
{ 118784, 10, -4 },
{ 11831, 10, -3 }
},
y {
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{ 13614, 10, -4 },
{ -34184, 10, -4 },
{ -34606, 10, -4 },
{ -9048, 10, -4 },
{ 6442, 10, -4 },
{ -3558, 10, -4 },
{ -3558, 10, -4 },
{ -8626, 10, -4 },
{ 949, 10, -3 },
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{ 11442, 10, -4 },
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{ 6442, 10, -4 },
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{ 18995, 10, -4 },
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{ 26438, 10, -4 },
{ 30562, 10, -4 },
{ 32624, 10, -4 },
{ -39217, 10, -4 },
{ -39573, 10, -4 },
{ -19048, 10, -4 },
{ 4213, 10, -3 },
{ -49217, 10, -4 },
{ -49573, 10, -4 },
{ -24014, 10, -4 },
{ 44192, 10, -4 },
{ 49573, 10, -4 },
{ -1201, 10, -3 },
{ 692, 10, -4 },
{ 10808, 10, -4 },
{ 16192, 10, -4 },
{ 16192, 10, -4 },
{ -27542, 10, -4 },
{ 3342, 10, -4 },
{ -12274, 10, -4 },
{ -9697, 10, -4 },
{ -2705, 10, -4 },
{ 559, 10, -3 },
{ 1681, 10, -4 },
{ 1835, 10, -4 },
{ -27319, 10, -4 },
{ 24888, 10, -4 },
{ 16442, 10, -4 },
{ 22642, 10, -4 },
{ 16442, 10, -4 },
{ -2765, 10, -3 },
{ -2201, 10, -3 },
{ 1326, 10, -4 },
{ 7573, 10, -4 },
{ 1421, 10, -4 },
{ -2412, 10, -4 },
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{ 17642, 10, -4 },
{ 30578, 10, -4 },
{ 31052, 10, -4 },
{ 22297, 10, -4 },
{ 36759, 10, -4 },
{ 31436, 10, -4 },
{ 14892, 10, -4 },
{ 26428, 10, -4 },
{ 31751, 10, -4 },
{ 48023, 10, -4 },
{ -49241, 10, -4 },
{ -55417, 10, -4 },
{ -49193, 10, -4 },
{ -49596, 10, -4 },
{ -55773, 10, -4 },
{ -49549, 10, -4 },
{ -18633, 10, -4 },
{ -27094, 10, -4 },
{ -29396, 10, -4 },
{ 38125, 10, -4 },
{ 4547, 10, -3 },
{ 50258, 10, -4 },
{ 53713, 10, -4 },
{ 54187, 10, -4 },
{ 45432, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
9,
10,
11,
12,
13,
16,
17,
21,
22,
24,
28,
29
},
aid2 {
23,
42,
43,
26,
44,
47,
1,
2,
30,
3,
4,
5
}
}
}
}
}
},
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 { 104, 10, 1 }
},
{
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 8
},
{
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 11
},
{
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 '00000371F07C3C000000000000000000000000000001800000003060
80000000000060800000001A00000800000F14A08002020800000600880220D208000000002000
0000080000000801140200210002500005C0000A2003C0E0FC0F8000000000000000C000060000
308001000008000000'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,4R,5S,6S,9R,10R,11R,13R,14R,17R)-4,6-diacetoxy-11-hyd
roxy-17-[(1S,2R)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,11,1
2,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate"
},
{
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 "acetic acid
[(3S,4R,5S,6S,9R,10R,11R,13R,14R,17R)-4,6-diacetyloxy-11-hydroxy-17-[(2S,3R)-
3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-do
decahydro-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,4R,5S,6S,9R,10R
,11R,13R,14R,17R)-4,6-diacetyloxy-11-hydroxy-1
7-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5
,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]
acetate"
},
{
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,4R,5S,6S,9R,10R,11R,13R,14R,17R)-4,6-diacetyloxy-11-h
ydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,1
1,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate"
},
{
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,4R,5S,6S,9R,10R,11R,13R,14R,17R)-4,6-diacetyloxy-10,1
3-dimethyl-17-[(2S,3R)-6-methyl-3-oxidanyl-heptan-2-yl]-11-oxidanyl-2,3,4,5,6,
9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate"
},
{
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 "acetic acid
[(3S,4R,5S,6S,9R,10R,11R,13R,14R,17R)-4,6-diacetoxy-11-hydroxy-17-[(1S,2R)-2-
hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodec
ahydro-1H-cyclopenta[a]phenanthren-3-yl] 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/C33H52O8/c1-17(2)9-12-25(37)18(3)23-10-11-24-22-1
5-28(40-20(5)35)30-31(41-21(6)36)27(39-19(4)34)13-14-32(30,7)29(22)26(38)16-33
(23,24)8/h15,17-18,23-31,37-38H,9-14,16H2,1-8H3/t18-,23+,24-,25+,26+,27-,28-,2
9+,30-,31-,32+,33+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SUIRSZOPEPPNGJ-JGEDILIOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "576.36621861"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H52O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "576.8"
},
{
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)CCC(C(C)C1CCC2C1(CC(C3C2=CC(C4C3(CCC(C4OC(=O)C)OC(=O)
C)C)OC(=O)C)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]([C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3C2=C[C@@H]([C@@
H]4[C@@]3(CC[C@@H]([C@@H]4OC(=O)C)OC(=O)C)C)OC(=O)C)O)C)[C@@H](CCC(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 { 119, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "576.36621861"
}
},
count {
heavy-atom 41,
atom-chiral 12,
atom-chiral-def 12,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}