PC-Compounds ::= {
{
id {
id cid 31339
},
atoms {
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single,
single,
single,
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single,
single,
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single,
single,
single,
single,
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single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 1,
top 2,
bottom 21,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 4,
top 22,
bottom 20,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 21,
bottom 23,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 22,
bottom 30,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 3,
bottom 25,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 24,
bottom 26,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 27,
bottom 25,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 8,
top 26,
bottom 29,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 27,
bottom 31,
below 69,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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114,
115,
116,
117,
118,
119,
120,
121
},
conformers {
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},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
20,
21,
22,
23,
24,
25,
26,
27,
29
},
aid2 {
2,
4,
5,
30,
2,
6,
7,
8,
31
}
}
}
}
}
},
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 { 15, 10, 2 }
},
{
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 19
},
{
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 0
},
{
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 27
},
{
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 '00000371F07C3E000000000000000000000000000001200000002400
00000000000000000000001A00000000000D14B080030208000004000800009008000000000000
00000001000000110002000000220000050000060001C0600C0000000000000000000000000000
000000000000000000'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 "[(2R,3R,4S,5S)-5-(acetoxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(ac
etoxymethyl)-3,4,5-tris(2-methylpropanoyloxy)tetrahydropyran-2-yl]oxy-3,4-bis(
2-methylpropanoyloxy)tetrahydrofuran-2-yl]methyl 2-methylpropanoate"
},
{
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 "2-methylpropanoic acid
[(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3
,4,5-tris(2-methyl-1-oxopropoxy)-2-oxanyl]oxy]-3,4-bis(2-methyl-1-oxopropoxy)-
2-oxolanyl]methyl ester"
},
{
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 "[(2R,3R,4S,5S)-5-(acetyloxymet
hyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl
)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)o
xolan-2-yl]methyl 2-methylpropanoate"
},
{
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 "[(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(
acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methy
lpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate"
},
{
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 "[(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(
acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methy
lpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate"
},
{
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 "2-methylpropionic acid
[(2R,3R,4S,5S)-5-(acetoxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetoxymethyl)-3,4,5-
triisobutyryloxy-tetrahydropyran-2-yl]oxy-3,4-diisobutyryloxy-tetrahydrofuran-
2-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5
)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(5
5-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-
17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UVGUPMLLGBCFEJ-SWTLDUCYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 53, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "846.38852974"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C40H62O19"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "846.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC
(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)C)O[C@@H]2
[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=
O)C(C)C)OC(=O)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 "2021.10.14"
},
value fval { 238, 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 "846.38852974"
}
},
count {
heavy-atom 59,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}