PC-Compounds ::= {
{
id {
id cid 5281329
},
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,
73
},
element {
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
22,
62,
3,
4,
6,
13,
5,
8,
30,
7,
12,
31,
7,
32,
33,
10,
34,
35,
36,
37,
9,
14,
10,
11,
38,
39,
15,
16,
18,
21,
23,
40,
41,
42,
43,
17,
44,
45,
17,
19,
20,
46,
47,
48,
49,
50,
51,
22,
52,
53,
22,
54,
55,
56,
57,
58,
59,
24,
60,
25,
61,
26,
27,
63,
28,
29,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
order {
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,
double,
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
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 4,
bottom 6,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 5,
bottom 8,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 2,
top 12,
bottom 7,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 16,
bottom 15,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 23,
bottom 21,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 20,
bottom 19,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 24,
top 26,
bottom 27,
below 63,
parity clockwise,
type tetrahedral
},
planar {
left 23,
ltop 12,
lbottom 60,
right 24,
rtop 61,
rbottom 25,
parity opposite,
type planar
}
},
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,
73
},
conformers {
{
x {
{ 25357, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 8875, 10, -3 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 94586, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 61968, 10, -4 },
{ 52868, 10, -4 },
{ 91857, 10, -4 },
{ 79288, 10, -4 },
{ 70789, 10, -4 },
{ 52787, 10, -4 },
{ 43599, 10, -4 },
{ 61808, 10, -4 },
{ 52945, 10, -4 },
{ 43433, 10, -4 },
{ 3412, 10, -3 },
{ 85179, 10, -4 },
{ 34037, 10, -4 },
{ 101642, 10, -4 },
{ 104749, 10, -4 },
{ 114534, 10, -4 },
{ 11764, 10, -3 },
{ 121212, 10, -4 },
{ 127425, 10, -4 },
{ 110962, 10, -4 },
{ 80188, 10, -4 },
{ 97148, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 93783, 10, -4 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 61832, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 89793, 10, -4 },
{ 81038, 10, -4 },
{ 80564, 10, -4 },
{ 34025, 10, -4 },
{ 105783, 10, -4 },
{ 100608, 10, -4 },
{ 2, 10, 0 },
{ 112608, 10, -4 },
{ 121781, 10, -4 },
{ 116598, 10, -4 },
{ 125353, 10, -4 },
{ 125827, 10, -4 },
{ 128704, 10, -4 },
{ 133492, 10, -4 },
{ 126147, 10, -4 },
{ 115577, 10, -4 },
{ 106821, 10, -4 },
{ 106347, 10, -4 }
},
y {
{ -36598, 10, -4 },
{ -6074, 10, -4 },
{ -16074, 10, -4 },
{ -3027, 10, -4 },
{ -19122, 10, -4 },
{ -1074, 10, -4 },
{ -11074, 10, -4 },
{ -21074, 10, -4 },
{ -16074, 10, -4 },
{ -6074, 10, -4 },
{ -21143, 10, -4 },
{ 6478, 10, -4 },
{ 3926, 10, -4 },
{ -31489, 10, -4 },
{ -31559, 10, -4 },
{ -15502, 10, -4 },
{ -36767, 10, -4 },
{ -11143, 10, -4 },
{ -37056, 10, -4 },
{ -20781, 10, -4 },
{ 13921, 10, -4 },
{ -31631, 10, -4 },
{ 854, 10, -3 },
{ 18046, 10, -4 },
{ 20108, 10, -4 },
{ 29613, 10, -4 },
{ 12665, 10, -4 },
{ 31675, 10, -4 },
{ 37056, 10, -4 },
{ -24527, 10, -4 },
{ -1708, 10, -4 },
{ -24791, 10, -4 },
{ -22214, 10, -4 },
{ 3675, 10, -4 },
{ 3675, 10, -4 },
{ -15222, 10, -4 },
{ -6927, 10, -4 },
{ -248, 10, -4 },
{ -7151, 10, -4 },
{ 12371, 10, -4 },
{ 3926, 10, -4 },
{ 10126, 10, -4 },
{ 3926, 10, -4 },
{ -37293, 10, -4 },
{ -30334, 10, -4 },
{ -10835, 10, -4 },
{ -10682, 10, -4 },
{ -42967, 10, -4 },
{ -11191, 10, -4 },
{ -4943, 10, -4 },
{ -11095, 10, -4 },
{ -41816, 10, -4 },
{ -41785, 10, -4 },
{ -14929, 10, -4 },
{ -21795, 10, -4 },
{ 18062, 10, -4 },
{ 18536, 10, -4 },
{ 9781, 10, -4 },
{ -37831, 10, -4 },
{ 3926, 10, -4 },
{ 2266, 10, -3 },
{ -33477, 10, -4 },
{ 14215, 10, -4 },
{ 24998, 10, -4 },
{ 8524, 10, -4 },
{ 805, 10, -3 },
{ 16805, 10, -4 },
{ 25608, 10, -4 },
{ 32954, 10, -4 },
{ 37742, 10, -4 },
{ 41197, 10, -4 },
{ 41671, 10, -4 },
{ 32915, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
2,
3,
4,
11,
12,
22,
25
},
aid2 {
13,
30,
31,
18,
21,
1,
27
}
}
}
}
}
},
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 { 725, 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 1
},
{
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 1
},
{
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 4
},
{
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 '00000371F07820000000000000000000000000000001800000003040
80000000000040800000001A00000800000F14A080020200000002008002204200000000002000
0008080000000800100200010000400004C00008000380C0E00F80000000000000004000000000
000001000008000000'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 "(3S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-tr
imethylhex-2-enyl]-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenant
hren-3-ol"
},
{
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 "(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2
-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenan
thren-3-ol"
},
{
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 "(3S,10S,13R,14R,17R)-17
-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,
3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol"
},
{
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 "(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2
-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenan
thren-3-ol"
},
{
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 "(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2
-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenan
thren-3-ol"
},
{
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 "(3S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-tr
imethylhex-2-enyl]-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenant
hren-3-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9
-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22,24-25,29H,10-1
7H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VILFZDAFELACSG-CMNOFMQQSA-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 "396.339216023"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H44O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C(C)C=CC(C)C1CCC2C1(CCC3=C2CC=C4C3(CCC(C4)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@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC=
C4[C@@]3(CC[C@@H](C4)O)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 { 202, 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 "396.339216023"
}
},
count {
heavy-atom 29,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}