PC-Compounds ::= {
{
id {
id cid 108058
},
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,
74,
75
},
element {
o,
o,
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,
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,
4,
4,
5,
6,
6,
7,
8,
8,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
27,
27,
27,
28,
30,
30,
30,
32,
32,
33,
34,
34,
35,
36,
36,
36,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
13,
17,
15,
33,
24,
29,
38,
29,
31,
39,
31,
35,
37,
33,
11,
13,
16,
19,
12,
20,
40,
14,
23,
24,
15,
41,
15,
18,
42,
43,
17,
22,
21,
44,
26,
27,
29,
45,
46,
47,
31,
48,
49,
25,
50,
51,
25,
30,
52,
53,
54,
28,
32,
55,
28,
56,
57,
58,
59,
60,
61,
62,
63,
34,
35,
36,
37,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 13,
bottom 16,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 12,
bottom 20,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 14,
bottom 23,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 10,
bottom 15,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 15,
bottom 18,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 13,
bottom 14,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 16,
bottom 21,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 14,
top 27,
bottom 26,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 21,
top 32,
bottom 22,
below 55,
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,
73,
74,
75
},
conformers {
{
x {
{ 38611, 10, -4 },
{ 3732, 10, -3 },
{ 81003, 10, -4 },
{ 5428, 10, -3 },
{ 39381, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 56787, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 52549, 10, -4 },
{ 42662, 10, -4 },
{ 5448, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 40624, 10, -4 },
{ 56537, 10, -4 },
{ 71962, 10, -4 },
{ 72401, 10, -4 },
{ 49182, 10, -4 },
{ 63461, 10, -4 },
{ 44481, 10, -4 },
{ 72482, 10, -4 },
{ 49381, 10, -4 },
{ 66313, 10, -4 },
{ 71962, 10, -4 },
{ 50219, 10, -4 },
{ 2866, 10, -3 },
{ 42781, 10, -4 },
{ 58874, 10, -4 },
{ 2, 10, 0 },
{ 46841, 10, -4 },
{ 4918, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 38211, 10, -4 },
{ 61969, 10, -4 },
{ 45981, 10, -4 },
{ 3421, 10, -3 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 34725, 10, -4 },
{ 38105, 10, -4 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 },
{ 54967, 10, -4 },
{ 63437, 10, -4 },
{ 44409, 10, -4 },
{ 38282, 10, -4 },
{ 44553, 10, -4 },
{ 77863, 10, -4 },
{ 65008, 10, -4 },
{ 72374, 10, -4 },
{ 67618, 10, -4 },
{ 36718, 10, -4 },
{ 64541, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 43736, 10, -4 },
{ 54514, 10, -4 },
{ 46018, 10, -4 },
{ 43847, 10, -4 },
{ 74422, 10, -4 },
{ 80622, 10, -4 },
{ 86822, 10, -4 }
},
y {
{ -4274, 10, -4 },
{ 17396, 10, -4 },
{ 12365, 10, -4 },
{ 45131, 10, -4 },
{ 36298, 10, -4 },
{ -17604, 10, -4 },
{ -17604, 10, -4 },
{ -52696, 10, -4 },
{ 2396, 10, -4 },
{ -2604, 10, -4 },
{ 2396, 10, -4 },
{ 12396, 10, -4 },
{ 2396, 10, -4 },
{ 17396, 10, -4 },
{ 12396, 10, -4 },
{ -12322, 10, -4 },
{ -13352, 10, -4 },
{ 27811, 10, -4 },
{ -7604, 10, -4 },
{ -2604, 10, -4 },
{ -23022, 10, -4 },
{ -21363, 10, -4 },
{ 7396, 10, -4 },
{ 17465, 10, -4 },
{ -27963, 10, -4 },
{ 33089, 10, -4 },
{ 27696, 10, -4 },
{ 27881, 10, -4 },
{ 36413, 10, -4 },
{ -23468, 10, -4 },
{ -12604, 10, -4 },
{ -37909, 10, -4 },
{ 12396, 10, -4 },
{ -44594, 10, -4 },
{ -42916, 10, -4 },
{ 17396, 10, -4 },
{ -53733, 10, -4 },
{ 53733, 10, -4 },
{ -27604, 10, -4 },
{ -3804, 10, -4 },
{ 5844, 10, -4 },
{ 21703, 10, -4 },
{ 18596, 10, -4 },
{ -14252, 10, -4 },
{ -12973, 10, -4 },
{ -10704, 10, -4 },
{ -2234, 10, -4 },
{ -368, 10, -3 },
{ 3223, 10, -4 },
{ -21113, 10, -4 },
{ -28687, 10, -4 },
{ 2027, 10, -4 },
{ 4296, 10, -4 },
{ 12766, 10, -4 },
{ -30192, 10, -4 },
{ 39289, 10, -4 },
{ 33896, 10, -4 },
{ 27624, 10, -4 },
{ 21496, 10, -4 },
{ 3096, 10, -3 },
{ -29529, 10, -4 },
{ -24772, 10, -4 },
{ -17406, 10, -4 },
{ -433, 10, -2 },
{ -404, 10, -2 },
{ 22766, 10, -4 },
{ 20496, 10, -4 },
{ 12027, 10, -4 },
{ -59099, 10, -4 },
{ 56895, 10, -4 },
{ 59066, 10, -4 },
{ 50571, 10, -4 },
{ -27604, 10, -4 },
{ -33804, 10, -4 },
{ -27604, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
11,
12,
13,
14,
15,
17,
18,
25,
32,
32,
34
},
aid2 {
35,
37,
19,
20,
23,
41,
42,
2,
44,
27,
32,
34,
35,
37
}
}
}
}
}
},
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 { 116, 10, 1 }
},
{
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 9
},
{
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 8
},
{
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 '00000371F0783C000000000000000000000000000001224400003040
00000000100048818000001A00000000000F14A09802320C800004408802A8D288000208002420
000888010608C80D261204350A821920A4C0110A2983CAEEFCEF8000000000000000C000060000
308000000000000000'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 "methyl
(1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetoxy-13-(3-furyl)-9-(2-methoxy-2-oxo-eth
yl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,
11-diene-4-carboxylate"
},
{
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,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(3-furanyl)
-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.0
3,8.011,15]hexadeca-5,11-diene-4-carboxylic acid methyl 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 "methyl
(1S,2R,3R,4R,8R,9S,10R,13
R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,
12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]
hexadeca-5,11-diene-4-carboxylate"
},
{
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 "methyl
(1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-ox
oethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec
a-5,11-diene-4-carboxylate"
},
{
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 "methyl
(1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-ox
idanylidene-ethyl)-4,8,10,12-tetramethyl-7-oxidanylidene-16-oxatetracyclo[8.6.
0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate"
},
{
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,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetoxy-13-(3-furyl)-7-k
eto-9-(2-keto-2-methoxy-ethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03
,8.011,15]hexadeca-5,11-diene-4-carboxylic acid methyl 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/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30
(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16
(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NHOIBRJOQAYBJT-IMGVWCFESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 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 "540.23593272"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H36O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "540.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4OC(=O)C)C(C=CC5=O)(C)C
(=O)OC)C)CC(=O)OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5(
[C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)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 { 118, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "540.23593272"
}
},
count {
heavy-atom 39,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}