PC-Compounds ::= {
{
id {
id cid 44263691
},
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,
63,
64,
65,
66
},
element {
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
27,
28,
29,
29,
29,
30,
30,
30,
31,
32,
32,
32
},
aid2 {
14,
27,
17,
28,
21,
26,
31,
27,
28,
31,
9,
13,
14,
18,
11,
16,
33,
11,
12,
15,
34,
21,
35,
19,
20,
22,
15,
36,
37,
17,
38,
39,
40,
17,
41,
42,
43,
44,
45,
46,
23,
24,
25,
47,
48,
23,
49,
50,
51,
52,
26,
53,
54,
26,
55,
56,
57,
29,
30,
58,
59,
60,
61,
62,
63,
32,
64,
65,
66
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
double,
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,
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
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 14,
bottom 13,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 11,
bottom 16,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 12,
bottom 15,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 10,
bottom 21,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 20,
bottom 19,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 17,
bottom 8,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 14,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 25,
bottom 24,
below 57,
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,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 10382, 10, -3 },
{ 11655, 10, -3 },
{ 91469, 10, -4 },
{ 3732, 10, -3 },
{ 120284, 10, -4 },
{ 11655, 10, -3 },
{ 28718, 10, -4 },
{ 91251, 10, -4 },
{ 91251, 10, -4 },
{ 73931, 10, -4 },
{ 82591, 10, -4 },
{ 64831, 10, -4 },
{ 82591, 10, -4 },
{ 100713, 10, -4 },
{ 73931, 10, -4 },
{ 100713, 10, -4 },
{ 10655, 10, -3 },
{ 91251, 10, -4 },
{ 6475, 10, -3 },
{ 55562, 10, -4 },
{ 82752, 10, -4 },
{ 64908, 10, -4 },
{ 73771, 10, -4 },
{ 55396, 10, -4 },
{ 46084, 10, -4 },
{ 46, 10, -1 },
{ 113605, 10, -4 },
{ 12155, 10, -3 },
{ 116712, 10, -4 },
{ 13155, 10, -3 },
{ 2868, 10, -3 },
{ 2, 10, 0 },
{ 91907, 10, -4 },
{ 793, 10, -2 },
{ 87984, 10, -4 },
{ 86576, 10, -4 },
{ 78606, 10, -4 },
{ 96339, 10, -4 },
{ 7181, 10, -3 },
{ 67825, 10, -4 },
{ 98203, 10, -4 },
{ 106087, 10, -4 },
{ 109367, 10, -4 },
{ 97451, 10, -4 },
{ 91251, 10, -4 },
{ 85051, 10, -4 },
{ 59644, 10, -4 },
{ 51663, 10, -4 },
{ 71108, 10, -4 },
{ 64956, 10, -4 },
{ 58708, 10, -4 },
{ 73795, 10, -4 },
{ 51423, 10, -4 },
{ 59406, 10, -4 },
{ 44038, 10, -4 },
{ 39967, 10, -4 },
{ 40648, 10, -4 },
{ 122605, 10, -4 },
{ 118638, 10, -4 },
{ 110818, 10, -4 },
{ 13155, 10, -3 },
{ 13775, 10, -3 },
{ 13155, 10, -3 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 }
},
y {
{ 15983, 10, -4 },
{ -1569, 10, -4 },
{ -26884, 10, -4 },
{ -27092, 10, -4 },
{ 10603, 10, -4 },
{ -1889, 10, -3 },
{ -12059, 10, -4 },
{ 3431, 10, -4 },
{ -6569, 10, -4 },
{ -6569, 10, -4 },
{ -11569, 10, -4 },
{ -11638, 10, -4 },
{ 8431, 10, -4 },
{ 6478, 10, -4 },
{ 3431, 10, -4 },
{ -9616, 10, -4 },
{ -1569, 10, -4 },
{ 13431, 10, -4 },
{ -22054, 10, -4 },
{ -5997, 10, -4 },
{ -21984, 10, -4 },
{ -1638, 10, -4 },
{ -27262, 10, -4 },
{ -27551, 10, -4 },
{ -11276, 10, -4 },
{ -22126, 10, -4 },
{ 18046, 10, -4 },
{ -10229, 10, -4 },
{ 27551, 10, -4 },
{ -10229, 10, -4 },
{ -22059, 10, -4 },
{ -27026, 10, -4 },
{ -12734, 10, -4 },
{ -3469, 10, -4 },
{ -14628, 10, -4 },
{ 1318, 10, -3 },
{ 1318, 10, -3 },
{ 10872, 10, -4 },
{ 9257, 10, -4 },
{ 2354, 10, -4 },
{ -15286, 10, -4 },
{ -12709, 10, -4 },
{ -7092, 10, -4 },
{ 13431, 10, -4 },
{ 19631, 10, -4 },
{ 13431, 10, -4 },
{ -133, 10, -3 },
{ -1176, 10, -4 },
{ -1686, 10, -4 },
{ 4562, 10, -4 },
{ -159, 10, -3 },
{ -33462, 10, -4 },
{ -32311, 10, -4 },
{ -3228, 10, -3 },
{ -5423, 10, -4 },
{ -1229, 10, -3 },
{ -18995, 10, -4 },
{ 25625, 10, -4 },
{ 33444, 10, -4 },
{ 29477, 10, -4 },
{ -16429, 10, -4 },
{ -10229, 10, -4 },
{ -4029, 10, -4 },
{ -21644, 10, -4 },
{ -30105, 10, -4 },
{ -32407, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
8,
9,
10,
11,
12,
14,
17,
26
},
aid2 {
18,
16,
15,
21,
22,
1,
2,
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 876, 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 7
},
{
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 0
},
{
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 6
},
{
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
80000000000060800000001A00000000000F14A080020208000004008802A0D208000000002000
0000080100004801001200010002000004C0000A010388ECF8CF8000000000000000C000040000
20000080000C200000'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 "[(3S,10R,13S,16S,17R)-16,17-diacetoxy-10,13-dimethyl-7-oxo
-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]
acetate"
},
{
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 "acetic acid
[(3S,10R,13S,16S,17R)-16,17-diacetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,1
2,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester"
},
{
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 "[(3S,10R,13S,16S,17R)-1
6,17-diacetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydr
ocyclopenta[a]phenanthren-3-yl] acetate"
},
{
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 "[(3S,10R,13S,16S,17R)-16,17-diacetyloxy-10,13-dimethyl-7-o
xo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]
acetate"
},
{
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 "[(3S,10R,13S,16S,17R)-16,17-diacetyloxy-10,13-dimethyl-7-o
xidanylidene-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren
-3-yl] ethanoate"
},
{
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 "acetic acid
[(3S,10R,13S,16S,17R)-16,17-diacetoxy-7-keto-10,13-dimethyl-1,2,3,4,8,9,11,12
,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H34O7/c1-13(26)30-17-6-8-24(4)16(10-17)11-20(2
9)22-18(24)7-9-25(5)19(22)12-21(31-14(2)27)23(25)32-15(3)28/h11,17-19,21-23H,6
-10,12H2,1-5H3/t17-,18?,19?,21-,22?,23-,24-,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RBDPXNQIMQGRHR-PSDPEJNYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "446.23045342"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H34O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "446.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC1CCC2(C3CCC4(C(C3C(=O)C=C2C1)CC(C4OC(=O)C)OC(=O)C)
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 "CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H]([C@H](CC4C3C(=O)C=C
2C1)OC(=O)C)OC(=O)C)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 96, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "446.23045342"
}
},
count {
heavy-atom 32,
atom-chiral 8,
atom-chiral-def 5,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}