PC-Compounds ::= {
{
id {
id cid 11957513
},
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
},
element {
o,
o,
o,
o,
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,
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,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
33,
33,
33,
34,
34,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
41,
41,
41
},
aid2 {
13,
68,
19,
69,
20,
70,
26,
75,
30,
76,
32,
36,
34,
35,
35,
36,
39,
37,
82,
38,
86,
40,
87,
14,
15,
22,
18,
21,
27,
16,
23,
42,
17,
20,
43,
19,
26,
30,
24,
28,
44,
25,
29,
21,
45,
46,
47,
24,
48,
49,
25,
50,
51,
52,
53,
54,
55,
31,
56,
57,
58,
59,
33,
34,
60,
32,
61,
62,
63,
64,
32,
65,
66,
67,
35,
71,
72,
73,
74,
37,
77,
38,
78,
40,
79,
40,
41,
80,
81,
83,
84,
85
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 15,
bottom 14,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 18,
bottom 21,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 16,
bottom 23,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 17,
bottom 20,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 26,
bottom 19,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 14,
top 28,
bottom 24,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 17,
bottom 25,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 16,
bottom 21,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 17,
bottom 31,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 18,
top 33,
bottom 34,
below 60,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 6,
top 31,
bottom 29,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 6,
top 37,
bottom 9,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 10,
top 36,
bottom 38,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 11,
top 37,
bottom 40,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 9,
top 41,
bottom 40,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 12,
top 39,
bottom 38,
below 81,
parity counterclockwise,
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
},
conformers {
{
x {
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{ 77901, 10, -4 },
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{ 40887, 10, -4 },
{ 41777, 10, -4 },
{ 6001, 10, -3 },
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{ 4269, 10, -3 },
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{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 68982, 10, -4 },
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{ 6026, 10, -3 },
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{ 6926, 10, -3 },
{ 51701, 10, -4 },
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{ 76327, 10, -4 },
{ 7814, 10, -3 },
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{ 50761, 10, -4 },
{ 51624, 10, -4 },
{ 5565, 10, -3 },
{ 69386, 10, -4 },
{ 51619, 10, -4 },
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{ 6001, 10, -3 },
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{ 45708, 10, -4 },
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{ 8, 10, 0 },
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{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 }
},
y {
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{ -10635, 10, -4 },
{ 3, 10, -1 },
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{ -35361, 10, -4 },
{ -55361, 10, -4 },
{ -65361, 10, -4 },
{ -55361, 10, -4 },
{ 21641, 10, -4 },
{ 26608, 10, -4 },
{ 11641, 10, -4 },
{ 6608, 10, -4 },
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{ 11574, 10, -4 },
{ 21574, 10, -4 },
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{ 37402, 10, -4 },
{ -3808, 10, -4 },
{ -9051, 10, -4 },
{ 31574, 10, -4 },
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{ 1225, 10, -4 },
{ -199, 10, -2 },
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{ 53537, 10, -4 },
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{ 58518, 10, -4 },
{ -40361, 10, -4 },
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{ -50361, 10, -4 },
{ -35361, 10, -4 },
{ 14803, 10, -4 },
{ 2329, 10, -4 },
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{ 5579, 10, -4 },
{ 27392, 10, -4 },
{ 20474, 10, -4 },
{ 23346, 10, -4 },
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{ 39343, 10, -4 },
{ 43462, 10, -4 },
{ -962, 10, -3 },
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{ -3189, 10, -4 },
{ 36955, 10, -4 },
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{ -25712, 10, -4 },
{ -28451, 10, -4 },
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{ -11005, 10, -4 },
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{ 59206, 10, -4 },
{ 40756, 10, -4 },
{ 36623, 10, -4 },
{ -16428, 10, -4 },
{ -1734, 10, -4 },
{ -34161, 10, -4 },
{ -56561, 10, -4 },
{ -58461, 10, -4 },
{ -34161, 10, -4 },
{ -56561, 10, -4 },
{ -61561, 10, -4 },
{ -29992, 10, -4 },
{ -32261, 10, -4 },
{ -40731, 10, -4 },
{ -68461, 10, -4 },
{ -52261, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wavy,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
13,
14,
15,
16,
17,
18,
19,
20,
26,
28,
32,
36,
37,
38,
39,
40
},
aid2 {
1,
27,
23,
43,
30,
44,
2,
3,
4,
33,
6,
6,
10,
11,
41,
12
}
}
}
}
}
},
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 { 103, 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 12
},
{
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 8
},
{
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 '00000371F0783C000000000000000000000000000001A20000003460
C1000000000060C00000001A00000800000F54B080030208000006000800009008000000000000
00000001000000111012000000224000050000070001CAE8FC8F8000000000000000C200061000
30000180000C000000'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 "4-[(1R,3S,5S,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydrox
y-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-t
etrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta
[a]phenanthren-17-yl]tetrahydrofuran-2-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 "4-[(1R,3S,5S,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydrox
y-10-(hydroxymethyl)-13-methyl-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-
2-oxanyl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenant
hren-17-yl]-2-oxolanone"
},
{
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 "4-[(1R,3S,5S,9S,10R,11<
I>R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxyme
thyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-t
rihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H
-cyclopenta[a]phenanthren-17-yl]oxolan-2-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 "4-[(1R,3S,5S,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydrox
y-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylox
an-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthr
en-17-yl]oxolan-2-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 "4-[(1R,3S,5S,9S,10R,11R,13R,14S,17R)-10-(hydroxymethyl)-13
-methyl-3-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,5,11,
14-tetrakis(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a
]phenanthren-17-yl]oxolan-2-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 "4-[(1R,3S,5S,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydrox
y-13-methyl-10-methylol-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahyd
ropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phen
anthren-17-yl]tetrahydrofuran-2-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/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-
8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(2
9,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14?,15-,16+,17?,18
+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZTFGOPUOTATSAL-CLJOFRSKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -12, 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 "586.29892690"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H46O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "586.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6CC
(=O)OC6)O)CO)O)O)O)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]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([
C@H]4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6CC(=O)OC6)C)O)CO)O)O)O)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 { 207, 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 "586.29892690"
}
},
count {
heavy-atom 41,
atom-chiral 16,
atom-chiral-def 14,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}