PC-Compounds ::= {
{
id {
id cid 6917974
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
element {
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
26,
27,
27
},
aid2 {
5,
8,
24,
59,
26,
28,
28,
6,
7,
8,
10,
13,
17,
9,
15,
29,
11,
30,
12,
14,
31,
11,
20,
32,
33,
34,
16,
19,
22,
14,
35,
36,
37,
38,
18,
39,
40,
18,
21,
41,
42,
43,
44,
45,
46,
23,
47,
48,
25,
26,
24,
49,
50,
51,
52,
53,
24,
54,
55,
56,
27,
57,
58,
28,
60
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 7,
bottom 6,
below 8,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 10,
bottom 13,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 15,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 5,
bottom 11,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 12,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 20,
bottom 11,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 19,
bottom 16,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 21,
bottom 18,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 23,
bottom 21,
below 56,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 57364, 10, -4 },
{ 2, 10, 0 },
{ 107018, 10, -4 },
{ 11991, 10, -3 },
{ 64739, 10, -4 },
{ 73399, 10, -4 },
{ 56079, 10, -4 },
{ 66831, 10, -4 },
{ 56079, 10, -4 },
{ 8077, 10, -3 },
{ 76718, 10, -4 },
{ 4714, 10, -3 },
{ 73399, 10, -4 },
{ 64739, 10, -4 },
{ 4714, 10, -3 },
{ 38079, 10, -4 },
{ 8206, 10, -3 },
{ 38079, 10, -4 },
{ 4739, 10, -3 },
{ 90555, 10, -4 },
{ 28641, 10, -4 },
{ 55838, 10, -4 },
{ 38079, 10, -4 },
{ 28641, 10, -4 },
{ 93661, 10, -4 },
{ 97233, 10, -4 },
{ 103446, 10, -4 },
{ 110125, 10, -4 },
{ 56144, 10, -4 },
{ 65079, 10, -4 },
{ 6344, 10, -3 },
{ 84665, 10, -4 },
{ 75431, 10, -4 },
{ 82614, 10, -4 },
{ 79505, 10, -4 },
{ 7552, 10, -3 },
{ 68724, 10, -4 },
{ 60754, 10, -4 },
{ 43203, 10, -4 },
{ 51185, 10, -4 },
{ 30734, 10, -4 },
{ 8516, 10, -3 },
{ 87429, 10, -4 },
{ 7896, 10, -3 },
{ 3197, 10, -3 },
{ 35988, 10, -4 },
{ 53473, 10, -4 },
{ 49615, 10, -4 },
{ 22532, 10, -4 },
{ 2655, 10, -3 },
{ 58896, 10, -4 },
{ 61231, 10, -4 },
{ 5278, 10, -3 },
{ 42125, 10, -4 },
{ 34142, 10, -4 },
{ 28677, 10, -4 },
{ 89521, 10, -4 },
{ 95307, 10, -4 },
{ 20024, 10, -4 },
{ 105372, 10, -4 }
},
y {
{ -22619, 10, -4 },
{ 20496, 10, -4 },
{ -20937, 10, -4 },
{ -937, 10, -3 },
{ -15947, 10, -4 },
{ -10947, 10, -4 },
{ -10947, 10, -4 },
{ -25666, 10, -4 },
{ -948, 10, -4 },
{ -17618, 10, -4 },
{ -26696, 10, -4 },
{ 4399, 10, -4 },
{ -948, 10, -4 },
{ 4052, 10, -4 },
{ -16294, 10, -4 },
{ -739, 10, -4 },
{ -5948, 10, -4 },
{ -11156, 10, -4 },
{ 15246, 10, -4 },
{ -15556, 10, -4 },
{ 4613, 10, -4 },
{ 9332, 10, -4 },
{ 20815, 10, -4 },
{ 15463, 10, -4 },
{ -6051, 10, -4 },
{ -22999, 10, -4 },
{ -3989, 10, -4 },
{ -11432, 10, -4 },
{ -19447, 10, -4 },
{ -33983, 10, -4 },
{ -5198, 10, -4 },
{ -22442, 10, -4 },
{ -32761, 10, -4 },
{ -28614, 10, -4 },
{ -2024, 10, -4 },
{ 4879, 10, -4 },
{ 8802, 10, -4 },
{ 8802, 10, -4 },
{ -21084, 10, -4 },
{ -20992, 10, -4 },
{ -5018, 10, -4 },
{ -11317, 10, -4 },
{ -2848, 10, -4 },
{ -578, 10, -4 },
{ -10095, 10, -4 },
{ -16993, 10, -4 },
{ 14044, 10, -4 },
{ 21033, 10, -4 },
{ 5674, 10, -4 },
{ -1224, 10, -4 },
{ 3939, 10, -4 },
{ 12391, 10, -4 },
{ 14725, 10, -4 },
{ 25513, 10, -4 },
{ 25606, 10, -4 },
{ 21663, 10, -4 },
{ -1436, 10, -4 },
{ -28892, 10, -4 },
{ 26696, 10, -4 },
{ 1904, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
6,
7,
8,
9,
10,
12,
16,
20,
20,
24,
25,
27
},
aid2 {
26,
28,
1,
17,
29,
30,
31,
20,
22,
41,
25,
26,
2,
27,
28
}
}
}
}
}
},
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 { 786, 10, 0 }
},
{
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 4
},
{
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 1
},
{
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 1
},
{
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 '00000371F07838000000000000000000000012000001800000003460
C1020000000060D00000001A00000800000F54A08002020800000600880220D208000008002020
0008080000004808140200210002500004800008A18380C0F00F8000000000000000C000060000
30000180000C000000'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 "5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimeth
yl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one"
},
{
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 "5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimeth
yl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]-2-pyranone"
},
{
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 "5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacy
clo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyr
an-2-one"
},
{
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 "5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimeth
yl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one"
},
{
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 "5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-oxida
nyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one"
},
{
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 "5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimeth
yl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-
10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-
12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ATLJNLYIJOCWJE-CWMZOUAVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 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 "384.23005950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H32O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "384.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)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 "C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H]
(O5)C[C@@H]4C6=COC(=O)C=C6)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 { 591, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "384.23005950"
}
},
count {
heavy-atom 28,
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
}
}
}