PC-Compounds ::= {
{
id {
id cid 21770498
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
10,
21,
10,
24,
12,
24,
13,
25,
14,
25,
21,
8,
10,
12,
14,
9,
16,
33,
11,
18,
21,
13,
13,
17,
34,
15,
35,
36,
20,
37,
19,
20,
38,
19,
39,
40,
22,
26,
27,
23,
41,
42,
43,
44,
28,
23,
45,
46,
47,
48,
29,
30,
31,
32,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 12,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 16,
bottom 9,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 11,
bottom 18,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 2,
bottom 7,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 17,
bottom 13,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 7,
bottom 15,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 11,
bottom 10,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 7,
bottom 20,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 19,
bottom 20,
below 38,
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,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 51967, 10, -4 },
{ 60323, 10, -4 },
{ 38166, 10, -4 },
{ 59045, 10, -4 },
{ 52253, 10, -4 },
{ 4319, 10, -3 },
{ 4319, 10, -3 },
{ 34529, 10, -4 },
{ 34529, 10, -4 },
{ 5185, 10, -3 },
{ 4319, 10, -3 },
{ 34054, 10, -4 },
{ 5185, 10, -3 },
{ 42144, 10, -4 },
{ 27363, 10, -4 },
{ 31251, 10, -4 },
{ 45248, 10, -4 },
{ 20416, 10, -4 },
{ 3995, 10, -3 },
{ 32363, 10, -4 },
{ 4319, 10, -3 },
{ 32589, 10, -4 },
{ 19385, 10, -4 },
{ 52754, 10, -4 },
{ 59211, 10, -4 },
{ 511, 10, -2 },
{ 55197, 10, -4 },
{ 28295, 10, -4 },
{ 61038, 10, -4 },
{ 52045, 10, -4 },
{ 6918, 10, -3 },
{ 66034, 10, -4 },
{ 27168, 10, -4 },
{ 50551, 10, -4 },
{ 32765, 10, -4 },
{ 59211, 10, -4 },
{ 47267, 10, -4 },
{ 18909, 10, -4 },
{ 25681, 10, -4 },
{ 27416, 10, -4 },
{ 18965, 10, -4 },
{ 14238, 10, -4 },
{ 3719, 10, -3 },
{ 46144, 10, -4 },
{ 28712, 10, -4 },
{ 36785, 10, -4 },
{ 13334, 10, -4 },
{ 17133, 10, -4 },
{ 46073, 10, -4 },
{ 54729, 10, -4 },
{ 56128, 10, -4 },
{ 55825, 10, -4 },
{ 61365, 10, -4 },
{ 54568, 10, -4 },
{ 3194, 10, -3 },
{ 22129, 10, -4 },
{ 64511, 10, -4 },
{ 66174, 10, -4 },
{ 57565, 10, -4 },
{ 58229, 10, -4 },
{ 51605, 10, -4 },
{ 4586, 10, -3 },
{ 68699, 10, -4 },
{ 75362, 10, -4 },
{ 69662, 10, -4 },
{ 70566, 10, -4 },
{ 70264, 10, -4 },
{ 61502, 10, -4 }
},
y {
{ -12164, 10, -4 },
{ -14022, 10, -4 },
{ -24796, 10, -4 },
{ 884, 10, -4 },
{ -16573, 10, -4 },
{ -27277, 10, -4 },
{ -7006, 10, -4 },
{ -2006, 10, -4 },
{ 7994, 10, -4 },
{ -2006, 10, -4 },
{ 12994, 10, -4 },
{ -2939, 10, -4 },
{ 7994, 10, -4 },
{ -16951, 10, -4 },
{ -1037, 10, -3 },
{ 11227, 10, -4 },
{ 28102, 10, -4 },
{ 13765, 10, -4 },
{ 21723, 10, -4 },
{ -1903, 10, -3 },
{ -17277, 10, -4 },
{ 36602, 10, -4 },
{ 28978, 10, -4 },
{ -26627, 10, -4 },
{ -9231, 10, -4 },
{ 36211, 10, -4 },
{ 27088, 10, -4 },
{ -28166, 10, -4 },
{ -32229, 10, -4 },
{ -36602, 10, -4 },
{ -8454, 10, -4 },
{ -16541, 10, -4 },
{ 2244, 10, -4 },
{ 17244, 10, -4 },
{ 3126, 10, -4 },
{ 12244, 10, -4 },
{ -23734, 10, -4 },
{ -9482, 10, -4 },
{ 8503, 10, -4 },
{ 16099, 10, -4 },
{ 7737, 10, -4 },
{ 14287, 10, -4 },
{ 27275, 10, -4 },
{ 21994, 10, -4 },
{ 4144, 10, -3 },
{ 41166, 10, -4 },
{ 27627, 10, -4 },
{ 34755, 10, -4 },
{ 39839, 10, -4 },
{ 41238, 10, -4 },
{ 32582, 10, -4 },
{ 33256, 10, -4 },
{ 26459, 10, -4 },
{ 2092, 10, -3 },
{ -33182, 10, -4 },
{ -28814, 10, -4 },
{ -27093, 10, -4 },
{ -35702, 10, -4 },
{ -37364, 10, -4 },
{ -37041, 10, -4 },
{ -42786, 10, -4 },
{ -36162, 10, -4 },
{ -2273, 10, -4 },
{ -7972, 10, -4 },
{ -14635, 10, -4 },
{ -12311, 10, -4 },
{ -21074, 10, -4 },
{ -20772, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
7,
8,
9,
10,
11,
12,
13,
14,
15
},
aid2 {
12,
33,
18,
2,
34,
3,
36,
37,
38
}
}
}
}
}
},
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 { 952, 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 6
},
{
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 0
},
{
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 '00000371F07838000000000000000000000000000001800000003468
D1020688000048D00000001A00000000000F14A08002020800000400880200D208000000002000
0000000100000811041200210022000005C000062001CAECFCCF8000000000000000C000060000
308001840004000000'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 "(1S,6R,7R,10S,12R,16S,17R,22R)-3,3,14,14,18,18-hexamethyl-
11-methylene-2,4,13,15,24-pentaoxaheptacyclo[14.8.0.01,6.05,10.06,12.07,22.017
,22]tetracosan-23-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 "(1S,6R,7R,10S,12R,16S,17R,22R)-3,3,14,14,18,18-hexamethyl-
11-methylene-2,4,13,15,24-pentaoxaheptacyclo[14.8.0.01,6.05,10.06,12.07,22.017
,22]tetracosan-23-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 "(1S,6R,7R,10S,12R,16
S,17R,22R)-3,3,14,14,18,18-hexamethyl-11-methylidene-2,4,13,
15,24-pentaoxaheptacyclo[14.8.0.01,6.05,10.06,12.07,22.017,22]tetracosan-23-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 "(1S,6R,7R,10S,12R,16S,17R,22R)-3,3,14,14,18,18-hexamethyl-
11-methylidene-2,4,13,15,24-pentaoxaheptacyclo[14.8.0.01,6.05,10.06,12.07,22.0
17,22]tetracosan-23-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 "(1S,6R,7R,10S,12R,16S,17R,22R)-3,3,14,14,18,18-hexamethyl-
11-methylidene-2,4,13,15,24-pentaoxaheptacyclo[14.8.0.01,6.05,10.06,12.07,22.0
17,22]tetracosan-23-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 "(1S,6R,7R,10S,12R,16S,17R,22R)-3,3,14,14,18,18-hexamethyl-
11-methylene-2,4,13,15,24-pentaoxaheptacyclo[14.8.0.01,6.05,10.06,12.07,22.017
,22]tetracosan-23-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/C26H36O6/c1-13-14-9-10-15-24-12-8-11-21(2,3)16(24
)19-26(31-20(24)27)25(15,17(13)28-22(4,5)30-19)18(14)29-23(6,7)32-26/h14-19H,1
,8-12H2,2-7H3/t14-,15-,16+,17+,18?,19-,24+,25-,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ITBAWZOWQHGXDF-TYWXRPSSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "444.25118886"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H36O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "444.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CCCC23C1C4C5(C67C2CCC(C6OC(O5)(C)C)C(=C)C7OC(O4)(C)C)O
C3=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CCC[C@]23[C@@H]1[C@H]4[C@]5([C@]67[C@H]2CC[C@H](C6OC(O
5)(C)C)C(=C)[C@H]7OC(O4)(C)C)OC3=O)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 { 632, 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 "444.25118886"
}
},
count {
heavy-atom 32,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}