PC-Compounds ::= {
{
id {
id cid 440646
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
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13,
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105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
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h,
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h,
h,
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h,
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h,
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h,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
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1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
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25,
25,
25,
26,
26,
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29,
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29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
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42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
54,
54,
54
},
aid2 {
14,
15,
14,
21,
31,
94,
35,
36,
40,
104,
41,
46,
42,
47,
47,
49,
117,
52,
53,
52,
53,
17,
18,
16,
23,
55,
19,
26,
56,
19,
57,
58,
22,
59,
60,
61,
62,
21,
22,
27,
63,
24,
64,
65,
66,
25,
28,
67,
29,
68,
69,
30,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
32,
81,
82,
31,
83,
84,
33,
85,
34,
35,
86,
36,
37,
87,
88,
89,
90,
39,
38,
91,
92,
93,
40,
95,
96,
97,
98,
99,
41,
100,
42,
101,
43,
102,
44,
45,
103,
105,
106,
107,
108,
109,
110,
111,
112,
113,
48,
49,
114,
115,
50,
116,
51,
52,
53,
54,
118,
119,
120
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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single,
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single,
single,
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single,
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,
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single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 2,
bottom 17,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 23,
bottom 16,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 26,
bottom 19,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 21,
top 22,
bottom 27,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 24,
bottom 20,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 15,
top 25,
bottom 28,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 3,
top 30,
bottom 33,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 29,
top 35,
bottom 34,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 31,
top 36,
bottom 37,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 6,
top 41,
bottom 38,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 7,
top 42,
bottom 40,
below 101,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 8,
top 41,
bottom 43,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 10,
top 50,
bottom 48,
below 116,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
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3,
4,
5,
6,
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10,
11,
12,
13,
14,
15,
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17,
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19,
20,
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29,
30,
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32,
33,
34,
35,
36,
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39,
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42,
43,
44,
45,
46,
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48,
49,
50,
51,
52,
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55,
56,
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58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120
},
conformers {
{
x {
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{ 183051, 10, -4 },
{ 13109, 10, -3 },
{ 217692, 10, -4 },
{ 113769, 10, -4 },
{ 96448, 10, -4 },
{ 87788, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 2, 10, 0 },
{ 24612, 10, -4 },
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{ 183051, 10, -4 },
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{ 183051, 10, -4 },
{ 174391, 10, -4 },
{ 183051, 10, -4 },
{ 165731, 10, -4 },
{ 15707, 10, -3 },
{ 191711, 10, -4 },
{ 14841, 10, -3 },
{ 174391, 10, -4 },
{ 174391, 10, -4 },
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{ 200372, 10, -4 },
{ 13975, 10, -3 },
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{ 39118, 10, -4 },
{ 39118, 10, -4 },
{ 46362, 10, -4 },
{ 4682, 10, -3 },
{ 38064, 10, -4 }
},
y {
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{ -58, 10, -3 },
{ -1058, 10, -3 },
{ -58, 10, -3 },
{ -58, 10, -3 },
{ 2442, 10, -3 },
{ 1442, 10, -3 },
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{ -58, 10, -3 },
{ 17784, 10, -4 },
{ 571, 10, -4 },
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{ -558, 10, -3 },
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{ 1442, 10, -3 },
{ -58, 10, -3 },
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{ -2058, 10, -3 },
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{ 1442, 10, -3 },
{ 942, 10, -3 },
{ -2558, 10, -3 },
{ 1442, 10, -3 },
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{ -2058, 10, -3 },
{ 942, 10, -3 },
{ 2442, 10, -3 },
{ 1442, 10, -3 },
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{ 942, 10, -3 },
{ 1442, 10, -3 },
{ 942, 10, -3 },
{ -58, 10, -3 },
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{ -558, 10, -3 },
{ 2942, 10, -3 },
{ 942, 10, -3 },
{ 1442, 10, -3 },
{ 942, 10, -3 },
{ 1442, 10, -3 },
{ 24365, 10, -4 },
{ 10353, 10, -4 },
{ 26444, 10, -4 },
{ 31057, 10, -4 },
{ 517, 10, -3 },
{ 1752, 10, -3 },
{ -6406, 10, -4 },
{ 497, 10, -4 },
{ -4754, 10, -4 },
{ -11656, 10, -4 },
{ 8343, 10, -4 },
{ 15246, 10, -4 },
{ -2868, 10, -3 },
{ -1748, 10, -3 },
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{ 1752, 10, -3 },
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{ -30329, 10, -4 },
{ 4671, 10, -4 },
{ 4671, 10, -4 },
{ 2442, 10, -3 },
{ 3062, 10, -3 },
{ 2442, 10, -3 },
{ -3558, 10, -3 },
{ -4178, 10, -3 },
{ -3558, 10, -3 },
{ 2442, 10, -3 },
{ 3062, 10, -3 },
{ 2442, 10, -3 },
{ -1583, 10, -3 },
{ -1583, 10, -3 },
{ 1917, 10, -3 },
{ 1917, 10, -3 },
{ 632, 10, -3 },
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{ 1752, 10, -3 },
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{ -368, 10, -3 },
{ 1917, 10, -3 },
{ 1917, 10, -3 },
{ -30949, 10, -4 },
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{ -2021, 10, -3 },
{ 632, 10, -3 },
{ 1752, 10, -3 },
{ 632, 10, -3 },
{ -678, 10, -3 },
{ -368, 10, -3 },
{ -211, 10, -4 },
{ -868, 10, -3 },
{ -10949, 10, -4 },
{ -10949, 10, -4 },
{ -868, 10, -3 },
{ -211, 10, -4 },
{ 3479, 10, -3 },
{ 3252, 10, -3 },
{ 24051, 10, -4 },
{ 1917, 10, -3 },
{ 1917, 10, -3 },
{ 632, 10, -3 },
{ -368, 10, -3 },
{ 26449, 10, -4 },
{ 35205, 10, -4 },
{ 35664, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
14,
15,
16,
20,
21,
23,
31,
32,
33,
40,
41,
42,
49
},
aid2 {
1,
55,
26,
27,
24,
28,
3,
34,
37,
6,
7,
8,
10
}
}
}
}
}
},
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 { 136, 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 13
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 21
},
{
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 '00000371F07C3C000000000000000000000000000001000000002448
00000000000000000000001A00000800000D14A08002020800000600880280D008000000002000
0000080100004811141600200022500005A0000F31038AEEFCCE00000000000000000000000000
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 "[(1R,2R,3R,6S,7S,10R)-10-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-
[(3S)-3-methyl-4-oxo-pentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,7-dihydroxy-1-
isopropyl-2-methoxy-6-methyl-5-oxo-undecyl]
(3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate"
},
{
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 "(3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furanyl)propanoic
acid
[(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-ox
opentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl
-7-oxotridecan-3-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 "[(3R,4R,5R,8S,9S,12R
)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[
(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydro
xy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]
(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate"
},
{
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 "[(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-
[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-m
ethoxy-2,8-dimethyl-7-oxotridecan-3-yl]
(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate"
},
{
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 "[(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-
[(3S)-3-methyl-4-oxidanylidene-pentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-meth
oxy-2,8-dimethyl-5,9-bis(oxidanyl)-7-oxidanylidene-tridecan-3-yl]
(3R)-3-[4-methyl-2,5-bis(oxidanylidene)furan-3-yl]-3-oxidanyl-propanoate"
},
{
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 "(3R)-3-(2,5-diketo-4-methyl-3-furyl)-3-hydroxy-propionic
acid
[(1R,2R,3R,6S,7S,10R)-3,7-dihydroxy-1-isopropyl-5-keto-10-[(2S,3S,6R,8S,9R)-8
-[(3S)-4-keto-3-methyl-pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2
-methoxy-6-methyl-undecyl] 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/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39
(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41
(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,
11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RFCWHQNNCOJYTR-IRCAEPKSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 49, 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 "766.45034216"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C41H66O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "767.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC2(CCC(C(O2)C(C)CCC(C(C)C(=O)CC(C(C(C(C)C)OC(=O)CC(C3
=C(C(=O)OC3=O)C)O)OC)O)O)C)OC1CCC(C)C(=O)C"
},
{
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@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H]
(C)C(=O)C[C@H]([C@H]([C@@H](C(C)C)OC(=O)C[C@H](C3=C(C(=O)OC3=O)C)O)OC)O)O)C)O[
C@H]1CC[C@H](C)C(=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 "2021.10.14"
},
value fval { 192, 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 "766.45034216"
}
},
count {
heavy-atom 54,
atom-chiral 13,
atom-chiral-def 13,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}