PC-Compounds ::= {
{
id {
id cid 20055008
},
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
},
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,
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,
9,
10,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26
},
aid2 {
11,
47,
12,
48,
21,
26,
55,
27,
7,
10,
11,
17,
8,
14,
28,
9,
15,
29,
12,
13,
30,
12,
31,
32,
16,
21,
33,
19,
20,
22,
16,
34,
35,
18,
36,
37,
24,
38,
39,
40,
19,
41,
42,
23,
43,
44,
45,
26,
25,
46,
27,
49,
50,
51,
27,
52,
53,
54
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 11,
bottom 10,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 14,
bottom 8,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 15,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 13,
bottom 12,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 6,
bottom 16,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 10,
bottom 9,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 19,
bottom 20,
below 22,
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
},
conformers {
{
x {
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 100622, 10, -4 },
{ 98566, 10, -4 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 89229, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 47587, 10, -4 },
{ 91493, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 99229, 10, -4 },
{ 28763, 10, -4 },
{ 90465, 10, -4 },
{ 2868, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5661, 10, -3 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 38361, 10, -4 },
{ 84476, 10, -4 },
{ 4795, 10, -3 },
{ 381, 10, -2 },
{ 102329, 10, -4 },
{ 102329, 10, -4 },
{ 2343, 10, -3 },
{ 87757, 10, -4 },
{ 84502, 10, -4 },
{ 97928, 10, -4 }
},
y {
{ 1261, 10, -3 },
{ 5046, 10, -4 },
{ 4874, 10, -4 },
{ 24768, 10, -4 },
{ -30477, 10, -4 },
{ 46, 10, -4 },
{ -9954, 10, -4 },
{ -14954, 10, -4 },
{ -9954, 10, -4 },
{ 5046, 10, -4 },
{ 3094, 10, -4 },
{ 46, 10, -4 },
{ -15022, 10, -4 },
{ -13001, 10, -4 },
{ -25369, 10, -4 },
{ -4954, 10, -4 },
{ 10046, 10, -4 },
{ -30646, 10, -4 },
{ -25438, 10, -4 },
{ -5022, 10, -4 },
{ 8957, 10, -4 },
{ -9381, 10, -4 },
{ -30935, 10, -4 },
{ -4954, 10, -4 },
{ -14661, 10, -4 },
{ 18904, 10, -4 },
{ -2551, 10, -3 },
{ -18406, 10, -4 },
{ -19147, 10, -4 },
{ -5704, 10, -4 },
{ 9796, 10, -4 },
{ 9796, 10, -4 },
{ 6246, 10, -4 },
{ -1867, 10, -3 },
{ -16093, 10, -4 },
{ -31173, 10, -4 },
{ -24214, 10, -4 },
{ 10046, 10, -4 },
{ 16246, 10, -4 },
{ 10046, 10, -4 },
{ -35406, 10, -4 },
{ -35375, 10, -4 },
{ -507, 10, -3 },
{ 1177, 10, -4 },
{ -4975, 10, -4 },
{ -3183, 10, -4 },
{ 1721, 10, -3 },
{ 11246, 10, -4 },
{ -37135, 10, -4 },
{ -10323, 10, -4 },
{ 416, 10, -4 },
{ -11499, 10, -4 },
{ 24482, 10, -4 },
{ 17206, 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,
12,
13
},
aid2 {
17,
28,
29,
30,
1,
2,
20
}
}
}
}
}
},
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 { 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 "2021.10.14"
},
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 "2021.10.14"
},
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 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 '00000371E07838000000000000000000000000000001800000003060
80000000000060C00000001A00000800000F54A080020200000002008802A05200020000002000
00080801400048001412000100004000058000081183C8CCF0CF8000000000000000C000060000
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 "(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxya
cetyl)-10,13-dimethyl-16-methylene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]p
henanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxy-
1-oxoethyl)-10,13-dimethyl-16-methylene-6,7,8,9,11,12,14,15-octahydrocyclopent
a[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-meth
ylidene-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 "2021.10.14"
},
value sval "(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxya
cetyl)-10,13-dimethyl-16-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a
]phenanthren-3-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 "(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-16-methylidene-
11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,9,11,12,14,15-octahydrocyclo
penta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8S,9S,10R,11S,13S,14S,17R)-17-glycoloyl-11,17-dihydroxy-1
0,13-dimethyl-16-methylene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthr
en-3-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/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2
)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8
,10-11H2,2-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WSVOMANDJDYYEY-CWNVBEKCSA-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 "372.19367399"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H28O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "372.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CC(C3C(C1CC(=C)C2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)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@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC(=C)[C@@]2(C(=O)CO)O)C
CC4=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 "2021.10.14"
},
value fval { 948, 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 "372.19367399"
}
},
count {
heavy-atom 27,
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
}
}
}