PC-Compounds ::= {
{
id {
id cid 6364534
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
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97,
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100,
101,
102,
103,
104,
105,
106,
107,
108,
109
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
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c,
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h,
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h,
h,
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h,
h
}
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bonds {
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1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
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10,
10,
11,
11,
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13,
13,
14,
14,
15,
15,
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16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
21,
22,
22,
22,
23,
23,
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24,
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25,
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26,
26,
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31,
31,
32,
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33,
33,
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34,
35,
35,
35,
36,
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37,
37,
38,
38,
38,
39,
40,
40,
41,
41,
42,
42,
43,
43,
45,
45,
46,
46,
47,
47,
47,
48,
49,
49,
49
},
aid2 {
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75,
26,
76,
27,
77,
33,
78,
36,
81,
39,
43,
41,
44,
43,
47,
44,
45,
88,
46,
92,
48,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
22,
25,
27,
50,
23,
30,
51,
24,
31,
28,
29,
37,
26,
33,
36,
32,
35,
28,
52,
53,
54,
34,
40,
55,
32,
56,
57,
34,
58,
59,
60,
61,
38,
62,
63,
64,
39,
65,
66,
67,
68,
69,
70,
71,
39,
72,
73,
74,
41,
42,
79,
80,
44,
82,
45,
83,
46,
84,
48,
85,
48,
49,
86,
87,
89,
90,
91
},
order {
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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single,
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single,
single,
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single,
single,
single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 22,
top 25,
bottom 27,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 30,
bottom 23,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 22,
bottom 24,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 23,
top 29,
bottom 28,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 21,
top 33,
bottom 26,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 25,
bottom 32,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 21,
bottom 28,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 24,
top 40,
bottom 34,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 4,
top 25,
bottom 38,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 6,
top 38,
bottom 35,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 6,
top 45,
bottom 8,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 10,
top 43,
bottom 46,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 11,
top 45,
bottom 48,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 8,
top 49,
bottom 48,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 12,
top 47,
bottom 46,
below 87,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109
},
conformers {
{
x {
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{ 4038, 10, -3 },
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{ 177633, 10, -4 }
},
y {
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{ 185619, 10, -4 },
{ 94359, 10, -4 },
{ 94359, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
21,
22,
23,
24,
25,
26,
27,
29,
33,
39,
43,
45,
46,
47,
48
},
aid2 {
50,
51,
1,
37,
36,
2,
3,
40,
4,
6,
6,
10,
11,
49,
12
}
}
}
}
}
},
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 { 108, 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 "2021.10.14"
},
value ival 20
},
{
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 16
},
{
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 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 "2021.10.14"
},
value binary '00000371F0783E000000000000000000000000000001820000003460
C1000000000060C00000001A00000800000F54B08003020800000600880220D208000000002000
000008000000481114020021002250000580000F2103C0E0FC0F8000000000000000C200061000
30000180000C000000'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 "3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahyd
roxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methy
l-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclope
nta[a]phenanthren-17-yl]-2H-furan-5-one;octahydrate"
},
{
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 "3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahyd
roxy-10-(hydroxymethyl)-13-methyl-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-meth
yl-2-oxanyl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phen
anthren-17-yl]-2H-furan-5-one;octahydrate"
},
{
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 "3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-
(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecah
ydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;octahydra
te"
},
{
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 "3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahyd
roxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methy
loxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenan
thren-17-yl]-2H-furan-5-one;octahydrate"
},
{
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 "3-[(1R,3S,5S,8R,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-cyclopent
a[a]phenanthren-17-yl]-2H-furan-5-one;octahydrate"
},
{
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 "3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahyd
roxy-13-methyl-10-methylol-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetra
hydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]p
henanthren-17-yl]-2H-furan-5-one;octahydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H44O12.8H2O/c1-13-22(34)23(35)24(36)25(40-13)4
1-15-8-19(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(29,2)10-18(21)31;;;;;;;;/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3;8
*1H2/t13-,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 "2021.10.14"
},
value sval "TYBARJRCFHUHSN-DMJRSANLSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "728.36779430"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H60O20"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "728.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=C
C(=O)OC6)O)CO)O)O)O)O.O.O.O.O.O.O.O.O"
},
{
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]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([
C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O
)O)O)O.O.O.O.O.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 "2021.10.14"
},
value fval { 215, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "728.36779430"
}
},
count {
heavy-atom 49,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 9,
tautomers -1
}
}
}