PC-Compounds ::= {
{
id {
id cid 5284461
},
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
},
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,
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,
6,
7,
8,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
25,
26,
27,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
11,
15,
13,
17,
14,
24,
16,
49,
20,
26,
21,
28,
24,
26,
28,
11,
12,
14,
18,
13,
15,
17,
19,
20,
16,
34,
16,
35,
36,
37,
38,
22,
39,
40,
41,
42,
21,
43,
44,
45,
46,
23,
47,
23,
48,
25,
27,
50,
51,
52,
29,
53,
54,
55,
30,
56,
57,
58,
31,
59,
60,
32,
33,
61,
62,
63,
64,
65,
66,
67
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 14,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 13,
bottom 10,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 19,
bottom 17,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 16,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 10,
bottom 16,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 13,
bottom 14,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 12,
bottom 22,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 19,
bottom 23,
below 47,
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
},
conformers {
{
x {
{ 20213, 10, -4 },
{ 59018, 10, -4 },
{ 60711, 10, -4 },
{ 39803, 10, -4 },
{ 45891, 10, -4 },
{ 64036, 10, -4 },
{ 56228, 10, -4 },
{ 28613, 10, -4 },
{ 81319, 10, -4 },
{ 41274, 10, -4 },
{ 27284, 10, -4 },
{ 53484, 10, -4 },
{ 38686, 10, -4 },
{ 51052, 10, -4 },
{ 17625, 10, -4 },
{ 42392, 10, -4 },
{ 61774, 10, -4 },
{ 38685, 10, -4 },
{ 5405, 10, -3 },
{ 45194, 10, -4 },
{ 63377, 10, -4 },
{ 71206, 10, -4 },
{ 72013, 10, -4 },
{ 63299, 10, -4 },
{ 81017, 10, -4 },
{ 37601, 10, -4 },
{ 72958, 10, -4 },
{ 73007, 10, -4 },
{ 38298, 10, -4 },
{ 73666, 10, -4 },
{ 82637, 10, -4 },
{ 83296, 10, -4 },
{ 90949, 10, -4 },
{ 36486, 10, -4 },
{ 51861, 10, -4 },
{ 11449, 10, -4 },
{ 18166, 10, -4 },
{ 36192, 10, -4 },
{ 68821, 10, -4 },
{ 44674, 10, -4 },
{ 3708, 10, -3 },
{ 32696, 10, -4 },
{ 5228, 10, -3 },
{ 47893, 10, -4 },
{ 39178, 10, -4 },
{ 42672, 10, -4 },
{ 58217, 10, -4 },
{ 76306, 10, -4 },
{ 33815, 10, -4 },
{ 83714, 10, -4 },
{ 866, 10, -2 },
{ 78321, 10, -4 },
{ 71354, 10, -4 },
{ 78947, 10, -4 },
{ 74563, 10, -4 },
{ 44483, 10, -4 },
{ 38731, 10, -4 },
{ 32114, 10, -4 },
{ 71934, 10, -4 },
{ 67503, 10, -4 },
{ 82229, 10, -4 },
{ 89483, 10, -4 },
{ 83705, 10, -4 },
{ 7711, 10, -3 },
{ 87502, 10, -4 },
{ 96102, 10, -4 },
{ 94396, 10, -4 }
},
y {
{ 5519, 10, -4 },
{ 19049, 10, -4 },
{ 33235, 10, -4 },
{ 45306, 10, -4 },
{ -11723, 10, -4 },
{ -21172, 10, -4 },
{ 49966, 10, -4 },
{ -12931, 10, -4 },
{ -20031, 10, -4 },
{ 12502, 10, -4 },
{ 1259, 10, -3 },
{ 3845, 10, -4 },
{ 22161, 10, -4 },
{ 30647, 10, -4 },
{ 15178, 10, -4 },
{ 35647, 10, -4 },
{ 9437, 10, -4 },
{ 2842, 10, -4 },
{ -6556, 10, -4 },
{ -1747, 10, -4 },
{ -11194, 10, -4 },
{ 5015, 10, -4 },
{ -537, 10, -3 },
{ 42895, 10, -4 },
{ -9719, 10, -4 },
{ -17315, 10, -4 },
{ 45483, 10, -4 },
{ -25591, 10, -4 },
{ -2729, 10, -3 },
{ -35569, 10, -4 },
{ -39987, 10, -4 },
{ -49966, 10, -4 },
{ -34428, 10, -4 },
{ 30371, 10, -4 },
{ 36794, 10, -4 },
{ 14638, 10, -4 },
{ 21354, 10, -4 },
{ 35667, 10, -4 },
{ 1419, 10, -3 },
{ 1237, 10, -4 },
{ -3146, 10, -4 },
{ 4448, 10, -4 },
{ -12498, 10, -4 },
{ -5829, 10, -4 },
{ -3247, 10, -4 },
{ 3917, 10, -4 },
{ -14632, 10, -4 },
{ 8542, 10, -4 },
{ 46911, 10, -4 },
{ -4136, 10, -4 },
{ -12415, 10, -4 },
{ -15301, 10, -4 },
{ 51472, 10, -4 },
{ 47088, 10, -4 },
{ 39494, 10, -4 },
{ -26858, 10, -4 },
{ -33475, 10, -4 },
{ -27723, 10, -4 },
{ -41522, 10, -4 },
{ -34897, 10, -4 },
{ -33801, 10, -4 },
{ -49557, 10, -4 },
{ -56152, 10, -4 },
{ -50374, 10, -4 },
{ -29274, 10, -4 },
{ -3098, 10, -3 },
{ -39581, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
10,
11,
12,
13,
14,
16,
17,
21
},
aid2 {
18,
1,
20,
34,
3,
4,
39,
6
}
}
}
}
}
},
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 { 881, 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 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 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 9
},
{
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 '00000371F0783C000000000000000000000012000001800000002440
00000480000000800000001A00000800000F54A08002020800000600880220D208000000002000
000008010000080114120021000250000580000B2003C0E0FC0F80000000000000000000000000
00000084000C200000'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,2R,4S,7R,9R,10R,11S,12S)-11-acetoxy-2-(acetoxymethyl)
-10-hydroxy-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2
'-oxirane]-4-yl] 3-methylbutanoate"
},
{
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 "3-methylbutanoic acid
[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5
-dimethyl-4-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]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 "[(1S,2R,4S,7R,9R,10R
,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-di
methylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane
]-4-yl] 3-methylbutanoate"
},
{
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,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymet
hyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2
'-oxirane]-4-yl] 3-methylbutanoate"
},
{
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,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymet
hyl)-1,5-dimethyl-10-oxidanyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2
'-oxirane]-4-yl] 3-methylbutanoate"
},
{
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 "3-methylbutyric acid
[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetoxy-2-(acetoxymethyl)-10-hydroxy-1,5-dim
ethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-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/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25
)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-
21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BXFOFFBJRFZBQZ-QYWOHJEZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 9, 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 "466.22028266"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H34O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "466.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)C
OC(=O)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=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H](
[C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=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 "2021.10.14"
},
value fval { 121, 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 "466.22028266"
}
},
count {
heavy-atom 33,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}