PC-Compounds ::= {
{
id {
id cid 53313247
},
atoms {
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element {
o,
o,
o,
o,
o,
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o,
o,
o,
n,
c,
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h,
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h,
h,
h
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bonds {
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1,
2,
2,
3,
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4,
4,
5,
5,
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6,
7,
8,
8,
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11,
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18,
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24,
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54,
55,
55,
56,
56,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62
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25,
17,
36,
20,
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21,
84,
22,
85,
30,
39,
26,
31,
40,
36,
37,
39,
40,
42,
101,
53,
46,
53,
103,
17,
18,
20,
63,
19,
25,
22,
26,
29,
23,
64,
21,
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24,
27,
23,
66,
67,
68,
28,
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34,
69,
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30,
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38,
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91,
43,
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50,
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108,
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110,
62,
111,
62,
112,
113
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order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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double,
single,
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single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 17,
top 20,
bottom 18,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 19,
bottom 16,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 26,
bottom 22,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 17,
bottom 23,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 16,
bottom 21,
below 65,
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 23,
bottom 18,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 6,
top 26,
bottom 28,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 8,
top 27,
bottom 32,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 13,
top 40,
bottom 46,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 15,
top 50,
bottom 42,
below 98,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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100,
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102,
103,
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105,
106,
107,
108,
109,
110,
111,
112,
113
},
conformers {
{
x {
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{ 30556, 10, -4 }
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y {
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{ 37145, 10, -4 },
{ 52793, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
20,
21,
22,
30,
31,
41,
41,
42,
44,
45,
46,
47,
48,
50,
50,
51,
52,
54,
55,
56,
56,
58,
59,
60,
61
},
aid2 {
63,
2,
29,
64,
3,
4,
5,
6,
8,
44,
45,
13,
47,
48,
15,
49,
49,
51,
52,
54,
55,
57,
57,
58,
59,
60,
61,
62,
62
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07E3C000000000000000000000000004800000000003060
C18200001A2000815000001E00100800000F7CE19806320882C006008802A1D218028200002400
00088881480CC80B363E80B51D86710867F6019BA987DAECFCCF80000000000000004200061000
308000000000000000'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 "[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetoxy-15-[(2R,3S
)-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetra
methyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-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 "2021.05.07"
},
value sval "benzoic acid
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-h
ydroxy-1-oxo-3-phenylpropoxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-o
xatetracyclo[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 "2021.05.07"
},
value sval "[(1S,2S,3R,4S,7R,9S<
/I>,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetra
methyl-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 "2021.05.07"
},
value sval "[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,
3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetr
amethyl-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 "2021.05.07"
},
value sval "[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,
3S)-3-benzamido-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,17,17-tetramethyl-1,9-
bis(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-e
n-2-yl] benzoate"
},
{
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 "benzoic acid
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetoxy-15-[(2R,3S)-3-benzamido-2-hyd
roxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-11-keto-10,14,17,17-tetramethyl-6-ox
atetracyclo[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 "2021.05.07"
},
value sval "InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-
11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30
)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47
,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,3
6+,37+,38-,40-,45-,46-,47+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RCINICONZNJXQF-POUKISRJSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "853.33095530"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C47H51NO14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "853.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC
=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2[C@H](C(=O)[C@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@
@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)
C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)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 { 221, 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 "853.33095530"
}
},
count {
heavy-atom 62,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}