PC-Compounds ::= {
{
id {
id cid 5311066
},
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,
61,
62
},
element {
o,
o,
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,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29
},
aid2 {
10,
20,
12,
20,
15,
51,
21,
25,
62,
30,
8,
10,
14,
18,
9,
13,
31,
11,
17,
32,
12,
21,
15,
16,
33,
13,
34,
35,
36,
15,
37,
38,
39,
22,
23,
24,
19,
40,
41,
42,
43,
44,
22,
45,
46,
26,
27,
25,
28,
47,
48,
49,
29,
50,
52,
53,
54,
55,
56,
57,
58,
59,
30,
60,
30,
61
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 14,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 9,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 11,
bottom 17,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 7,
bottom 12,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 16,
bottom 15,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 10,
bottom 13,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 14,
bottom 11,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 11,
top 22,
bottom 23,
below 24,
parity clockwise,
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,
61,
62
},
conformers {
{
x {
{ 90594, 10, -4 },
{ 84073, 10, -4 },
{ 64739, 10, -4 },
{ 87828, 10, -4 },
{ 106092, 10, -4 },
{ 2, 10, 0 },
{ 73399, 10, -4 },
{ 64739, 10, -4 },
{ 56079, 10, -4 },
{ 8077, 10, -3 },
{ 56079, 10, -4 },
{ 76718, 10, -4 },
{ 66831, 10, -4 },
{ 73399, 10, -4 },
{ 64739, 10, -4 },
{ 4714, 10, -3 },
{ 4714, 10, -3 },
{ 8206, 10, -3 },
{ 38079, 10, -4 },
{ 92632, 10, -4 },
{ 88865, 10, -4 },
{ 38079, 10, -4 },
{ 55838, 10, -4 },
{ 4739, 10, -3 },
{ 97997, 10, -4 },
{ 97624, 10, -4 },
{ 102415, 10, -4 },
{ 28641, 10, -4 },
{ 38079, 10, -4 },
{ 28641, 10, -4 },
{ 57869, 10, -4 },
{ 56144, 10, -4 },
{ 6344, 10, -3 },
{ 73271, 10, -4 },
{ 60666, 10, -4 },
{ 6684, 10, -3 },
{ 79505, 10, -4 },
{ 7552, 10, -3 },
{ 70108, 10, -4 },
{ 43203, 10, -4 },
{ 51185, 10, -4 },
{ 8516, 10, -3 },
{ 87429, 10, -4 },
{ 7896, 10, -3 },
{ 3197, 10, -3 },
{ 35988, 10, -4 },
{ 58896, 10, -4 },
{ 61231, 10, -4 },
{ 5278, 10, -3 },
{ 52819, 10, -4 },
{ 70108, 10, -4 },
{ 94525, 10, -4 },
{ 102453, 10, -4 },
{ 92252, 10, -4 },
{ 100719, 10, -4 },
{ 102996, 10, -4 },
{ 103699, 10, -4 },
{ 10848, 10, -3 },
{ 101131, 10, -4 },
{ 23284, 10, -4 },
{ 3815, 10, -3 },
{ 111754, 10, -4 }
},
y {
{ -10583, 10, -4 },
{ -25194, 10, -4 },
{ 22154, 10, -4 },
{ 6301, 10, -4 },
{ -185, 10, -3 },
{ 28598, 10, -4 },
{ -2845, 10, -4 },
{ -7845, 10, -4 },
{ -2845, 10, -4 },
{ -9516, 10, -4 },
{ 7155, 10, -4 },
{ -18594, 10, -4 },
{ -17564, 10, -4 },
{ 7155, 10, -4 },
{ 12154, 10, -4 },
{ 12501, 10, -4 },
{ -8192, 10, -4 },
{ 2155, 10, -4 },
{ -3054, 10, -4 },
{ -20253, 10, -4 },
{ -3645, 10, -4 },
{ 7363, 10, -4 },
{ 17434, 10, -4 },
{ 23348, 10, -4 },
{ -7721, 10, -4 },
{ -28917, 10, -4 },
{ -18182, 10, -4 },
{ 12715, 10, -4 },
{ 28917, 10, -4 },
{ 23565, 10, -4 },
{ -12851, 10, -4 },
{ -11345, 10, -4 },
{ 2905, 10, -4 },
{ -26364, 10, -4 },
{ -18224, 10, -4 },
{ -23764, 10, -4 },
{ 6078, 10, -4 },
{ 12981, 10, -4 },
{ 15254, 10, -4 },
{ -12982, 10, -4 },
{ -1289, 10, -3 },
{ -3215, 10, -4 },
{ 5255, 10, -4 },
{ 7524, 10, -4 },
{ -1993, 10, -4 },
{ -8891, 10, -4 },
{ 12041, 10, -4 },
{ 20493, 10, -4 },
{ 22827, 10, -4 },
{ 26344, 10, -4 },
{ 25255, 10, -4 },
{ -12858, 10, -4 },
{ -12032, 10, -4 },
{ -32013, 10, -4 },
{ -34289, 10, -4 },
{ -25822, 10, -4 },
{ -24248, 10, -4 },
{ -16898, 10, -4 },
{ -12116, 10, -4 },
{ 9594, 10, -4 },
{ 35117, 10, -4 },
{ -4377, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
7,
8,
9,
10,
11,
12,
15,
16
},
aid2 {
18,
31,
32,
21,
33,
34,
3,
23
}
}
}
}
}
},
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 { 873, 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 6
},
{
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 2
},
{
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 2
},
{
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 '00000371F07838000000000000000000000000000001A20000003060
80000000120060C00000001A00000800000F54A080020208000006008802A05200020000002000
0008080140004811101600010422400005A0000E0183C8ECFCCF8000000000000000C000060000
30000180000C200000'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,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl
)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17
-dien-16-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 "(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxy-1-oxo
ethyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa
-14,17-dien-16-one"
},
{
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,4R,8S,9S,11S<
/I>,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl
-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]
icosa-14,17-dien-16-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 "(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl
)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17
-dien-16-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 "(1S,2S,4R,8S,9S,11S,12S,13R)-6,6,9,13-tetramethyl-11-oxida
nyl-8-(2-oxidanylethanoyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1
4,17-dien-16-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 "(1S,2S,4R,8S,9S,11S,12S,13R)-8-glycoloyl-11-hydroxy-6,6,9,
13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-1
6-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/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-
8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,2
7H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WBGKWQHBNHJJPZ-LECWWXJVSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "416.21988874"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H32O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "416.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)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@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C
)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)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 { 931, 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 "416.21988874"
}
},
count {
heavy-atom 30,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}