PC-Compounds ::= {
{
id {
id cid 248271
},
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,
67,
68,
69,
70,
71,
72
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
12,
24,
22,
24,
5,
6,
13,
31,
7,
14,
32,
9,
12,
17,
8,
10,
33,
11,
18,
19,
10,
34,
35,
36,
37,
15,
20,
38,
16,
39,
16,
40,
41,
15,
42,
43,
44,
45,
46,
47,
48,
49,
50,
21,
23,
51,
52,
53,
22,
54,
55,
22,
56,
57,
58,
59,
25,
26,
60,
61,
27,
62,
63,
28,
64,
65,
29,
66,
67,
30,
68,
69,
70,
71,
72
},
order {
single,
single,
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,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 6,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 7,
bottom 14,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 12,
bottom 9,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 8,
bottom 10,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 18,
bottom 11,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 15,
bottom 20,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 16,
bottom 6,
below 39,
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,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 865, 10, -2 },
{ 2, 10, 0 },
{ 102963, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 73931, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4743, 10, -3 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 56451, 10, -4 },
{ 89229, 10, -4 },
{ 73931, 10, -4 },
{ 38242, 10, -4 },
{ 47587, 10, -4 },
{ 38076, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 38435, 10, -4 },
{ 96285, 10, -4 },
{ 99391, 10, -4 },
{ 109176, 10, -4 },
{ 112283, 10, -4 },
{ 122068, 10, -4 },
{ 125175, 10, -4 },
{ 13496, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 47463, 10, -4 },
{ 79018, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 34103, 10, -4 },
{ 42085, 10, -4 },
{ 2343, 10, -3 },
{ 44634, 10, -4 },
{ 38554, 10, -4 },
{ 32236, 10, -4 },
{ 99186, 10, -4 },
{ 93253, 10, -4 },
{ 109382, 10, -4 },
{ 115315, 10, -4 },
{ 112077, 10, -4 },
{ 106145, 10, -4 },
{ 122274, 10, -4 },
{ 128206, 10, -4 },
{ 124969, 10, -4 },
{ 119037, 10, -4 },
{ 136238, 10, -4 },
{ 141027, 10, -4 },
{ 133681, 10, -4 }
},
y {
{ 3385, 10, -4 },
{ -39691, 10, -4 },
{ -1996, 10, -4 },
{ -19168, 10, -4 },
{ -24168, 10, -4 },
{ -9168, 10, -4 },
{ -19168, 10, -4 },
{ -24236, 10, -4 },
{ -4168, 10, -4 },
{ -9168, 10, -4 },
{ -34652, 10, -4 },
{ -612, 10, -3 },
{ -22215, 10, -4 },
{ -34583, 10, -4 },
{ -3986, 10, -3 },
{ -14168, 10, -4 },
{ 832, 10, -4 },
{ -18595, 10, -4 },
{ -14236, 10, -4 },
{ -40149, 10, -4 },
{ -23875, 10, -4 },
{ -34724, 10, -4 },
{ -8597, 10, -4 },
{ 5447, 10, -4 },
{ 14952, 10, -4 },
{ 17014, 10, -4 },
{ 2652, 10, -3 },
{ 28582, 10, -4 },
{ 38087, 10, -4 },
{ 40149, 10, -4 },
{ -2762, 10, -3 },
{ -28361, 10, -4 },
{ -14918, 10, -4 },
{ 582, 10, -4 },
{ 582, 10, -4 },
{ -3342, 10, -4 },
{ -10244, 10, -4 },
{ -43152, 10, -4 },
{ -1727, 10, -4 },
{ -27884, 10, -4 },
{ -25307, 10, -4 },
{ -40387, 10, -4 },
{ -33428, 10, -4 },
{ -4462, 10, -3 },
{ -44589, 10, -4 },
{ -18315, 10, -4 },
{ -1002, 10, -3 },
{ 832, 10, -4 },
{ 7032, 10, -4 },
{ 832, 10, -4 },
{ -14284, 10, -4 },
{ -8037, 10, -4 },
{ -14188, 10, -4 },
{ -44909, 10, -4 },
{ -44878, 10, -4 },
{ -20713, 10, -4 },
{ -8717, 10, -4 },
{ -2398, 10, -4 },
{ -8478, 10, -4 },
{ 21149, 10, -4 },
{ 15826, 10, -4 },
{ 10818, 10, -4 },
{ 16141, 10, -4 },
{ 32716, 10, -4 },
{ 27393, 10, -4 },
{ 22385, 10, -4 },
{ 27708, 10, -4 },
{ 44284, 10, -4 },
{ 38961, 10, -4 },
{ 34083, 10, -4 },
{ 41428, 10, -4 },
{ 46216, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
4,
5,
6,
7,
8,
11,
12
},
aid2 {
31,
32,
17,
33,
19,
38,
1
}
}
}
}
}
},
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 { 709, 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 3
},
{
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 0
},
{
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 7
},
{
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 '00000371F07830000000000000000000000000000001800000003060
80000000000060C00000001A00000000000F14A080020208000004008802A0D208000000002000
0000080100004800001200010002000004800008010388C8F08F80000000000000008000040000
20000080000C000000'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 "[(5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-4,5,6,
7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate"
},
{
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 "heptanoic acid
[(5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,1
6,17-dodecahydrocyclopenta[a]phenanthren-17-yl] ester"
},
{
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 "[(5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodec
ahydrocyclopenta[a]phenanthren-17-yl] heptanoate"
},
{
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 "[(5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-4,5,6,
7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate"
},
{
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 "[(5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxidanylid
ene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]
heptanoate"
},
{
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 "enanthic acid
[(5S,8R,9S,10S,13S,14S,17S)-3-keto-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,
16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-
10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,
1-4H3/t19-,21-,22-,23-,24-,26-,27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "TXUICONDJPYNPY-FRXWOFFRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 69, 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 "414.31339520"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H42O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "414.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4C3(C(=CC(=O)C4)C)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 "CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[
C@@]3(C(=CC(=O)C4)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 "2021.10.14"
},
value fval { 434, 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 "414.31339520"
}
},
count {
heavy-atom 30,
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
}
}
}