PC-Compounds ::= {
{
id {
id cid 70609942
},
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,
o,
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,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
9,
50,
14,
55,
22,
25,
60,
28,
7,
9,
13,
17,
8,
12,
29,
11,
16,
30,
10,
22,
12,
19,
20,
14,
15,
31,
32,
33,
14,
34,
35,
36,
21,
23,
24,
18,
37,
38,
39,
40,
41,
21,
42,
43,
44,
45,
46,
47,
48,
49,
26,
25,
51,
52,
53,
27,
54,
56,
57,
28,
58,
28,
59
},
order {
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 13,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 8,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 16,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 6,
bottom 10,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 15,
bottom 14,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 21,
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
},
conformers {
{
x {
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 101468, 10, -4 },
{ 98566, 10, -4 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 89229, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 97319, 10, -4 },
{ 98842, 10, -4 },
{ 4743, 10, -3 },
{ 91493, 10, -4 },
{ 47587, 10, -4 },
{ 38242, 10, -4 },
{ 90465, 10, -4 },
{ 38076, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5661, 10, -3 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 93675, 10, -4 },
{ 102335, 10, -4 },
{ 100964, 10, -4 },
{ 100551, 10, -4 },
{ 104802, 10, -4 },
{ 97133, 10, -4 },
{ 84476, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 38361, 10, -4 },
{ 4795, 10, -3 },
{ 87757, 10, -4 },
{ 84502, 10, -4 },
{ 381, 10, -2 },
{ 2343, 10, -3 },
{ 97928, 10, -4 }
},
y {
{ 1261, 10, -3 },
{ 5046, 10, -4 },
{ 8243, 10, -4 },
{ 24768, 10, -4 },
{ -30477, 10, -4 },
{ 46, 10, -4 },
{ -9954, 10, -4 },
{ -14954, 10, -4 },
{ 3094, 10, -4 },
{ -4954, 10, -4 },
{ -9954, 10, -4 },
{ -13001, 10, -4 },
{ 5046, 10, -4 },
{ 46, 10, -4 },
{ -15022, 10, -4 },
{ -25369, 10, -4 },
{ 10046, 10, -4 },
{ -30646, 10, -4 },
{ -10832, 10, -4 },
{ -2197, 10, -4 },
{ -25438, 10, -4 },
{ 8957, 10, -4 },
{ -5022, 10, -4 },
{ -9381, 10, -4 },
{ 18904, 10, -4 },
{ -30935, 10, -4 },
{ -14661, 10, -4 },
{ -2551, 10, -3 },
{ -18406, 10, -4 },
{ -19147, 10, -4 },
{ -5704, 10, -4 },
{ -1867, 10, -3 },
{ -16093, 10, -4 },
{ 9796, 10, -4 },
{ 9796, 10, -4 },
{ 6246, 10, -4 },
{ -31173, 10, -4 },
{ -24214, 10, -4 },
{ 10046, 10, -4 },
{ 16246, 10, -4 },
{ 10046, 10, -4 },
{ -35406, 10, -4 },
{ -35375, 10, -4 },
{ -15848, 10, -4 },
{ -14476, 10, -4 },
{ -5816, 10, -4 },
{ -8157, 10, -4 },
{ -488, 10, -4 },
{ 3762, 10, -4 },
{ 1721, 10, -3 },
{ -507, 10, -3 },
{ 1177, 10, -4 },
{ -4975, 10, -4 },
{ -3183, 10, -4 },
{ 11246, 10, -4 },
{ 24482, 10, -4 },
{ 17206, 10, -4 },
{ -37135, 10, -4 },
{ -11499, 10, -4 },
{ 30935, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
6,
7,
8,
9,
11,
14,
15
},
aid2 {
17,
29,
30,
1,
31,
2,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 795, 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 "2021.05.07"
},
value ival 5
},
{
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 3
},
{
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 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 "2021.05.07"
},
value binary '00000371F07838000000000000000000000000000001800000003060
80000000000060C00000001A00000800000F54A080020200000002008802A05200020000002000
00080801400048001012000100004000058000080183C8CCF0CF8000000000000000C000060000
30000180000C000000'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 "(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxya
cetyl)-10,13,16,16-tetramethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phena
nthren-3-one"
},
{
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 "(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxy-
1-oxoethyl)-10,13,16,16-tetramethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]
phenanthren-3-one"
},
{
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 "(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16,16-tetramethy
l-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one"
},
{
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 "(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxya
cetyl)-10,13,16,16-tetramethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phena
nthren-3-one"
},
{
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 "(8S,9S,10R,11S,13S,14S,17R)-10,13,16,16-tetramethyl-11,17-
bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[
a]phenanthren-3-one"
},
{
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 "(8S,9S,10R,11S,13S,14S,17R)-17-glycoloyl-11,17-dihydroxy-1
0,13,16,16-tetramethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3
-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H32O5/c1-20(2)10-16-15-6-5-13-9-14(25)7-8-21(1
3,3)19(15)17(26)11-22(16,4)23(20,28)18(27)12-24/h7-9,15-17,19,24,26,28H,5-6,10
-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DMWXYAFXPYVPIR-SEAUDGQNSA-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 "388.22497412"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H32O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC2C3CCC4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC([C@@]2(C(=O)CO)O)(C)C
)CCC4=CC(=O)C=C[C@]34C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 948, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.22497412"
}
},
count {
heavy-atom 28,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}