PC-Compounds ::= {
{
id {
id cid 71571533
},
atoms {
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111
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element {
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o,
o,
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h,
h
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bonds {
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2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
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47,
47,
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48,
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49,
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49,
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50,
50,
51,
51,
51
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aid2 {
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47,
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49,
103,
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50,
105,
106,
51,
107,
108,
109,
110,
111
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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double,
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single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 16,
top 18,
bottom 17,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 20,
bottom 21,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 23,
bottom 14,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 14,
bottom 22,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 17,
top 22,
bottom 27,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 23,
bottom 15,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 19,
bottom 18,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 7,
top 15,
bottom 25,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 1,
top 8,
bottom 24,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 32,
top 42,
bottom 40,
below 73,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111
},
conformers {
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},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
14,
15,
16,
18,
19,
21,
22,
24,
25,
35
},
aid2 {
52,
2,
3,
4,
27,
5,
6,
7,
8,
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 131, 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 13
},
{
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 22
},
{
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 '00000371F07C3C000000000000000000000000000001A20000000000
00000400000000800000001A00000800000D54B08003020800000600880200D008000008002020
0000080100000811141200200002500005C0000F2003C8E8FC8E80000000000000000000000000
000001800004200000'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 "[(2R,3S,3aS,4S,6S,6aR,7S,8S,9S)-6-acetoxy-3a,4-di(butanoyl
oxy)-2,3-dihydroxy-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9-h
exahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate"
},
{
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 "octanoic acid
[(2R,3S,3aS,4S,6S,6aR,7S,8S,9S)-6-acetyloxy-2,3-dihydroxy-3,6,9-trimethyl-8-[
(2S)-2-methyl-1-oxobutoxy]-3a,4-bis(1-oxobutoxy)-4,5,6a,7,8,9-hexahydro-2H-azu
leno[4,5-b]furan-7-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 "[(2R,3S,3aS,4S,6S,6aR,7S,8S,9S)-6-acetyloxy-3a,4-di(
butanoyloxy)-2,3-dihydroxy-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy
-4,5,6a,7,8,9-hexahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate"
},
{
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 "[(2R,3S,3aS,4S,6S,6aR,7S,8S,9S)-6-acetyloxy-3a,4-di(butano
yloxy)-2,3-dihydroxy-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9
-hexahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate"
},
{
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 "[(2R,3S,3aS,4S,6S,6aR,7S,8S,9S)-6-acetyloxy-3a,4-di(butano
yloxy)-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,3-bis(oxidanyl)-4,5,6a,7
,8,9-hexahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate"
},
{
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 "caprylic acid
[(2R,3S,3aS,4S,6S,6aR,7S,8S,9S)-6-acetoxy-3a,4-dibutyryloxy-2,3-dihydroxy-3,6
,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9-hexahydro-2H-azuleno[4,
5-b]furan-7-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/C38H60O13/c1-10-14-15-16-17-20-27(41)47-32-30-29(
23(6)31(32)48-34(43)22(5)13-4)33-38(51-28(42)19-12-3,37(9,45)35(44)49-33)25(46
-26(40)18-11-2)21-36(30,8)50-24(7)39/h22-23,25,30-32,35,44-45H,10-21H2,1-9H3/t
22-,23-,25-,30+,31-,32-,35+,36-,37+,38+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SGAQQASYPIDFFF-VGNHWOMUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "724.40339196"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C38H60O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "724.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCC(=O)OC1C(C(C2=C3C(C(CC(C12)(C)OC(=O)C)OC(=O)CCC)(C
(C(O3)O)(C)O)OC(=O)CCC)C)OC(=O)C(C)CC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCC(=O)O[C@@H]1[C@H]([C@H](C2=C3[C@]([C@H](C[C@]([C@@
H]12)(C)OC(=O)C)OC(=O)CCC)([C@]([C@@H](O3)O)(C)O)OC(=O)CCC)C)OC(=O)[C@@H](C)CC"
},
{
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 { 181, 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 "724.40339196"
}
},
count {
heavy-atom 51,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}