PC-Compounds ::= {
{
id {
id cid 24791044
},
atoms {
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n,
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113
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order {
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single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 17,
top 18,
bottom 20,
below 61,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 19,
bottom 16,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 22,
bottom 26,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 17,
bottom 23,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 16,
bottom 21,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 4,
top 24,
bottom 20,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 18,
bottom 23,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 6,
top 26,
bottom 28,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 8,
top 27,
bottom 32,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 13,
top 40,
bottom 46,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 15,
top 50,
bottom 42,
below 96,
parity counterclockwise,
type tetrahedral
},
planar {
left 56,
ltop 53,
lbottom 58,
right 59,
rtop 110,
rbottom 60,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
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113
},
conformers {
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x {
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style {
annotation {
wavy,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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17,
18,
19,
21,
22,
30,
31,
41,
41,
42,
44,
45,
46,
47,
48,
50,
50,
51,
52,
54,
55
},
aid2 {
20,
2,
29,
62,
4,
5,
6,
8,
44,
45,
13,
47,
48,
15,
49,
49,
51,
52,
54,
55,
57,
57
}
}
}
}
}
},
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 { 179, 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 14
},
{
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 4
},
{
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 14
},
{
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 '00000371F07E3C000000000000000000000000004800000000003060
C10000001A2000814000001E00100800000F7CE19806320882C006008802A1D218028200002400
00088881480CC80B363E80B51D86710867F6019BA987DAECFCCF80000000000000004200061000
308000000000000000'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 "[(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-diacetoxy-1,9-dihydroxy
-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenyl-propanoyl]o
xy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-1
3-en-2-yl] benzoate"
},
{
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 "benzoic acid
[(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hy
droxy-3-[[(E)-2-methyl-1-oxobut-2-enyl]amino]-1-oxo-3-phenylpropoxy]-10,14,17,
17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]
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 "[(1S,2S,4S,7R,9R,10S
,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3
S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]o
xy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate"
},
{
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 "[(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydro
xy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]
oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-
13-en-2-yl] benzoate"
},
{
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 "[(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-10,14,17,17
-tetramethyl-15-[(2R,3S)-3-[[(E)-2-methylbut-2-enoyl]amino]-2-oxidanyl-3-pheny
l-propanoyl]oxy-1,9-bis(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.03,1
0.04,7]heptadec-13-en-2-yl] benzoate"
},
{
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 "benzoic acid
[(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-diacetoxy-1,9-dihydroxy-15-[(2R,3S)-2-hydr
oxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenyl-propanoyl]oxy-11-keto-10,14,17
,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 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/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-1
7-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49
)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-1
9,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30+,31+,33-,34+
,35+,36?,38-,43+,44-,45+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DBXFAPJCZABTDR-IRWSQOEYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "831.34660536"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C45H53NO14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "831.9"
},
{
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)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5
)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)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=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]
3([C@H](C4[C@@]([C@@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)
OC(=O)C)C)OC(=O)C6=CC=CC=C6)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 { 221, 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 "831.34660536"
}
},
count {
heavy-atom 60,
atom-chiral 11,
atom-chiral-def 10,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}