PC-Compounds ::= {
{
id {
id cid 148124
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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18,
19,
20,
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96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
10,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
31,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
37,
38,
38,
38,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
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45,
45,
46,
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48,
48,
49,
49,
50,
50,
52,
52,
53,
53,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58
},
aid2 {
19,
25,
17,
36,
20,
37,
21,
80,
22,
81,
26,
30,
85,
31,
39,
36,
37,
39,
41,
95,
51,
55,
51,
44,
51,
97,
17,
18,
20,
59,
19,
25,
22,
26,
29,
23,
60,
21,
61,
24,
27,
23,
62,
63,
64,
28,
33,
34,
65,
66,
30,
31,
67,
68,
30,
32,
69,
70,
71,
72,
32,
73,
35,
74,
75,
76,
77,
78,
79,
82,
83,
84,
38,
40,
86,
87,
88,
41,
42,
43,
44,
89,
45,
90,
46,
91,
48,
92,
47,
93,
47,
94,
96,
49,
50,
52,
98,
53,
99,
54,
100,
54,
101,
102,
56,
57,
58,
103,
104,
105,
106,
107,
108,
109,
110,
111
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
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single,
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double,
single,
single,
single,
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single,
single,
single,
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single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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single,
single,
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single,
single,
single,
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single,
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single,
single,
single,
single,
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single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 17,
top 20,
bottom 18,
below 59,
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 22,
bottom 26,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 17,
bottom 23,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 16,
bottom 21,
below 61,
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 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 7,
top 26,
bottom 28,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 8,
top 27,
bottom 32,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 12,
top 39,
bottom 44,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 15,
top 48,
bottom 41,
below 92,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
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5,
6,
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11,
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19,
20,
21,
22,
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24,
25,
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92,
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95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111
},
conformers {
{
x {
{ 51483, 10, -4 },
{ 63178, 10, -4 },
{ 70057, 10, -4 },
{ 74821, 10, -4 },
{ 24962, 10, -4 },
{ 2869, 10, -3 },
{ 35446, 10, -4 },
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{ 60994, 10, -4 },
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{ 34156, 10, -4 },
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{ 59766, 10, -4 },
{ 3869, 10, -3 },
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{ 37627, 10, -4 },
{ 4522, 10, -3 },
{ 64539, 10, -4 },
{ 68923, 10, -4 },
{ 6133, 10, -3 }
},
y {
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{ -15451, 10, -4 },
{ -9802, 10, -4 },
{ -2828, 10, -3 },
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{ -5819, 10, -4 },
{ -3071, 10, -4 },
{ -2521, 10, -4 },
{ -10653, 10, -4 },
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{ 32124, 10, -4 },
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{ -25907, 10, -4 },
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{ -50431, 10, -4 },
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{ 48736, 10, -4 },
{ 56329, 10, -4 },
{ 60713, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
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
},
aid1 {
16,
17,
18,
19,
20,
21,
22,
30,
31,
40,
40,
41,
42,
43,
44,
45,
46,
48,
48,
49,
50,
52,
53
},
aid2 {
59,
2,
29,
60,
3,
4,
5,
7,
8,
42,
43,
12,
45,
46,
15,
47,
47,
49,
50,
52,
53,
54,
54
}
}
}
}
}
},
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 { 166, 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 5
},
{
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 13
},
{
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
C10000001A2000814000001E00100800000F7CE19806320882C006008802A0D218028200002400
00088881480CC90B363E80B5198E710867F6011BB987DAECFCCF80000000000000004200061000
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,3R,4S,7R,9S,10S,12R,15S)-4-acetoxy-15-[(2R,3S)-3-(
tert-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1,9,12-trihydroxy-1
0,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en
-2-yl] benzoate"
},
{
urn {
label "IUPAC Name",
name "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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-
hydroxy-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-phenylpropoxy]-1
0,14,17,17-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,3R,4S,7R,9S<
/I>,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R
,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpr
opanoyl]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 "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihyd
roxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylp
ropanoyl]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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-10,14,17,17-t
etramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxidanyl-3-
phenyl-propanoyl]oxy-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11
.3.1.03,10.04,7]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,3R,4S,7R,9S,10S,12R,15S)-4-acetoxy-15-[(2R,3S)-3-(tert-butoxycarbonyl
amino)-2-hydroxy-3-phenyl-propanoyl]oxy-1,9,12-trihydroxy-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/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-
12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(
8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-2
8,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,
41+,42-,43+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZDZOTLJHXYCWBA-VCVYQWHSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 16, 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 "807.34660536"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C43H53NO14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "807.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC
=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
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)OC(C)(C)C)O)O)OC(=O)C
6=CC=CC=C6)(CO4)OC(=O)C)O)C)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 { 224, 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 "807.34660536"
}
},
count {
heavy-atom 58,
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
}
}
}