PC-Compounds ::= {
{
id {
id cid 99474
},
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,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
30
},
aid2 {
8,
15,
15,
29,
27,
72,
5,
6,
11,
16,
7,
10,
31,
8,
12,
32,
9,
17,
33,
10,
34,
13,
14,
35,
36,
37,
13,
38,
39,
15,
20,
40,
41,
42,
18,
19,
23,
21,
43,
44,
45,
22,
46,
47,
22,
24,
25,
48,
49,
50,
51,
52,
26,
53,
54,
55,
56,
57,
58,
27,
59,
60,
27,
61,
62,
28,
63,
64,
65,
29,
30,
66,
67,
68,
69,
70,
71
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 6,
bottom 11,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 7,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 12,
bottom 8,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 17,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 10,
bottom 6,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 14,
bottom 13,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 15,
bottom 20,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 19,
bottom 18,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 2,
bottom 12,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 25,
bottom 24,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 26,
top 30,
bottom 29,
below 66,
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 {
{ 55954, 10, -4 },
{ 393, 10, -2 },
{ 120027, 10, -4 },
{ 66628, 10, -4 },
{ 75288, 10, -4 },
{ 59258, 10, -4 },
{ 83948, 10, -4 },
{ 63309, 10, -4 },
{ 83948, 10, -4 },
{ 73196, 10, -4 },
{ 66628, 10, -4 },
{ 49434, 10, -4 },
{ 75288, 10, -4 },
{ 92888, 10, -4 },
{ 47396, 10, -4 },
{ 57968, 10, -4 },
{ 92888, 10, -4 },
{ 101949, 10, -4 },
{ 92637, 10, -4 },
{ 42723, 10, -4 },
{ 46359, 10, -4 },
{ 101949, 10, -4 },
{ 84189, 10, -4 },
{ 111386, 10, -4 },
{ 101949, 10, -4 },
{ 37227, 10, -4 },
{ 111386, 10, -4 },
{ 29132, 10, -4 },
{ 30169, 10, -4 },
{ 2, 10, 0 },
{ 82158, 10, -4 },
{ 55777, 10, -4 },
{ 83883, 10, -4 },
{ 66756, 10, -4 },
{ 91342, 10, -4 },
{ 73187, 10, -4 },
{ 79361, 10, -4 },
{ 64507, 10, -4 },
{ 60522, 10, -4 },
{ 43448, 10, -4 },
{ 79274, 10, -4 },
{ 71303, 10, -4 },
{ 61068, 10, -4 },
{ 52598, 10, -4 },
{ 54868, 10, -4 },
{ 88842, 10, -4 },
{ 96824, 10, -4 },
{ 90412, 10, -4 },
{ 86555, 10, -4 },
{ 4732, 10, -3 },
{ 38562, 10, -4 },
{ 38126, 10, -4 },
{ 47864, 10, -4 },
{ 52544, 10, -4 },
{ 107306, 10, -4 },
{ 87248, 10, -4 },
{ 78796, 10, -4 },
{ 81131, 10, -4 },
{ 113477, 10, -4 },
{ 117495, 10, -4 },
{ 105885, 10, -4 },
{ 97903, 10, -4 },
{ 32771, 10, -4 },
{ 40699, 10, -4 },
{ 111351, 10, -4 },
{ 24113, 10, -4 },
{ 28664, 10, -4 },
{ 23984, 10, -4 },
{ 17473, 10, -4 },
{ 14338, 10, -4 },
{ 22527, 10, -4 },
{ 120003, 10, -4 }
},
y {
{ -25456, 10, -4 },
{ -14644, 10, -4 },
{ 28336, 10, -4 },
{ -3108, 10, -4 },
{ -8108, 10, -4 },
{ -9778, 10, -4 },
{ -3108, 10, -4 },
{ -18856, 10, -4 },
{ 6892, 10, -4 },
{ -17826, 10, -4 },
{ 6892, 10, -4 },
{ -10845, 10, -4 },
{ 11892, 10, -4 },
{ 12239, 10, -4 },
{ -20515, 10, -4 },
{ 1892, 10, -4 },
{ -8454, 10, -4 },
{ 7101, 10, -4 },
{ 23086, 10, -4 },
{ -3431, 10, -4 },
{ -30461, 10, -4 },
{ -3316, 10, -4 },
{ 17172, 10, -4 },
{ 12453, 10, -4 },
{ 28655, 10, -4 },
{ -34536, 10, -4 },
{ 23303, 10, -4 },
{ -28665, 10, -4 },
{ -18719, 10, -4 },
{ -32741, 10, -4 },
{ -13113, 10, -4 },
{ -2024, 10, -4 },
{ -11607, 10, -4 },
{ -26626, 10, -4 },
{ 2699, 10, -4 },
{ -24026, 10, -4 },
{ -18486, 10, -4 },
{ 12719, 10, -4 },
{ 5816, 10, -4 },
{ -12463, 10, -4 },
{ 16642, 10, -4 },
{ 16642, 10, -4 },
{ 7262, 10, -4 },
{ 4992, 10, -4 },
{ -3477, 10, -4 },
{ -13152, 10, -4 },
{ -13244, 10, -4 },
{ 28873, 10, -4 },
{ 21884, 10, -4 },
{ 729, 10, -4 },
{ 1165, 10, -4 },
{ -7592, 10, -4 },
{ -36476, 10, -4 },
{ -30023, 10, -4 },
{ -6436, 10, -4 },
{ 22565, 10, -4 },
{ 20231, 10, -4 },
{ 11779, 10, -4 },
{ 6616, 10, -4 },
{ 13514, 10, -4 },
{ 33446, 10, -4 },
{ 33353, 10, -4 },
{ -38847, 10, -4 },
{ -39673, 10, -4 },
{ 29503, 10, -4 },
{ -25026, 10, -4 },
{ -12705, 10, -4 },
{ -19157, 10, -4 },
{ -27079, 10, -4 },
{ -35267, 10, -4 },
{ -38402, 10, -4 },
{ 34536, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
4,
5,
6,
7,
8,
9,
12,
14,
15,
27,
28
},
aid2 {
16,
31,
32,
33,
34,
35,
20,
23,
1,
3,
30
}
}
}
}
}
},
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 { 746, 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 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 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 "2021.10.14"
},
value binary '00000371F07830000000000000000000000000000001A20000003460
81000000120060800000001A00000800000F14A080020208000006008002204200000000002000
0000080000000810100200010022400004C0000C0003C0E0FC0F8000000000000000C000040000
20000180000C000000'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 "(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5
',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-
6,2'-tetrahydropyran]-16-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 "(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5
',7,9,13-tetramethyl-16-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18
-ene-6,2'-oxane]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 "(1S,2S,4S,5'R,6R,7
S,8R,9S,12S,13R,16S)-5',7,9,13-
tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.0
13,18]icos-18-ene-6,2'-oxane]-16-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 "(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5
',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-
6,2'-oxane]-16-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 "(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5
',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-
6,2'-oxane]-16-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 "(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5
',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-ene
-6,2'-tetrahydropyran]-16-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/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)
14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H
,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WQLVFSAGQJTQCK-VKROHFNGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 57, 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 "CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1"
},
{
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]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C
@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1"
},
{
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 { 387, 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 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}