PC-Compounds ::= {
{
id {
id cid 70074197
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single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 13,
bottom 14,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 15,
bottom 22,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 20,
bottom 18,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 16,
bottom 19,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 25,
bottom 17,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 27,
bottom 23,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 14,
top 31,
bottom 24,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 2,
top 29,
bottom 27,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 2,
top 37,
bottom 5,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 7,
top 39,
bottom 35,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 8,
top 37,
bottom 41,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 5,
top 43,
bottom 41,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 9,
top 40,
bottom 39,
below 91,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
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units-unknown
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113,
114
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conformers {
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},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
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13,
14,
15,
16,
17,
20,
30,
35,
37,
39,
40,
41
},
aid2 {
1,
51,
26,
52,
28,
53,
31,
2,
2,
7,
8,
43,
9
}
}
}
}
}
},
charge 0,
props {
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urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
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{
urn {
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datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 116, 10, 1 }
},
{
urn {
label "Count",
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software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 11
},
{
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 0
},
{
urn {
label "Count",
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datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 16
},
{
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 '00000371F07C3C000000000000000000000000000001820000003460
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},
{
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 "3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-b
is(ethoxymethoxy)-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-(ethoxymethox
y)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]
phenanthren-17-yl]-2H-furan-5-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 "3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3S,4R,5S,6S)-3,5-
bis(ethoxymethoxy)-4-methoxy-6-methyl-2-oxanyl]oxy]-14-(ethoxymethoxy)-10,13-d
imethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthre
n-17-yl]-2H-furan-5-one"
},
{
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 "3-[(3S,5R,8R,9S,10S,13<
I>R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-4-methoxy-6-methyloxan-2-yl]oxy-14-(ethoxymetho
xy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a
]phenanthren-17-yl]-2H-furan-5-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 "3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-b
is(ethoxymethoxy)-4-methoxy-6-methyloxan-2-yl]oxy-14-(ethoxymethoxy)-10,13-dim
ethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-
17-yl]-2H-furan-5-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 "3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-b
is(ethoxymethoxy)-4-methoxy-6-methyl-oxan-2-yl]oxy-14-(ethoxymethoxy)-10,13-di
methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren
-17-yl]-2H-furan-5-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 "3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-b
is(ethoxymethoxy)-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-(ethoxymethox
y)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]
phenanthren-17-yl]-2H-furan-5-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/C39H64O11/c1-8-42-22-46-33-25(4)49-36(35(34(33)41
-7)47-23-43-9-2)50-28-13-16-37(5)27(20-28)11-12-31-30(37)14-17-38(6)29(26-19-3
2(40)45-21-26)15-18-39(31,38)48-24-44-10-3/h19,25,27-31,33-36H,8-18,20-24H2,1-
7H3/t25-,27+,28-,29+,30-,31+,33-,34+,35-,36-,37-,38+,39-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LZRHATBCZMIZDQ-VCELIGAXSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "708.44486285"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H64O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "708.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOCOC1C(OC(C(C1OC)OCOCC)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6
=CC(=O)OC6)OCOCC)C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOCO[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1OC)OCOCC)O[C@H]2CC[C
@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)OCOCC)C)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 { 109, 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 "708.44486285"
}
},
count {
heavy-atom 50,
atom-chiral 13,
atom-chiral-def 13,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}