PC-Compounds ::= {
{
id {
id cid 70673948
},
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
element {
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
30,
30,
32,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
9,
69,
27,
32,
29,
31,
31,
33,
36,
34,
39,
35,
83,
37,
84,
10,
12,
19,
11,
18,
40,
13,
15,
41,
16,
17,
24,
14,
22,
25,
20,
23,
42,
16,
43,
44,
45,
46,
21,
28,
47,
20,
48,
49,
21,
50,
51,
52,
53,
54,
55,
26,
56,
57,
27,
58,
59,
60,
61,
62,
63,
64,
65,
27,
66,
67,
68,
29,
30,
70,
71,
31,
72,
33,
73,
74,
34,
75,
35,
76,
37,
77,
37,
38,
78,
79,
80,
81,
82,
85,
86,
87
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 10,
bottom 12,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 18,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 15,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 16,
bottom 17,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 14,
bottom 22,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 20,
bottom 23,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 12,
top 21,
bottom 28,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 2,
top 23,
bottom 26,
below 68,
parity any,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 32,
bottom 34,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 6,
top 33,
bottom 35,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 7,
top 34,
bottom 37,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 5,
top 37,
bottom 38,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 8,
top 35,
bottom 36,
below 79,
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,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
conformers {
{
x {
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{ 68663, 10, -4 },
{ 135191, 10, -4 },
{ 152796, 10, -4 },
{ 51304, 10, -4 },
{ 4274, 10, -3 },
{ 25381, 10, -4 },
{ 25304, 10, -4 },
{ 122594, 10, -4 },
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{ 105273, 10, -4 },
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{ 2, 10, 0 },
{ 2528, 10, -3 },
{ 3722, 10, -3 },
{ 28742, 10, -4 },
{ 30979, 10, -4 }
},
y {
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{ 40699, 10, -4 },
{ 43456, 10, -4 },
{ -2849, 10, -3 },
{ -3457, 10, -4 },
{ -1339, 10, -3 },
{ -3339, 10, -3 },
{ 1966, 10, -4 },
{ -3034, 10, -4 },
{ 1966, 10, -4 },
{ 11966, 10, -4 },
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{ -1081, 10, -4 },
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{ 2539, 10, -4 },
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{ -1359, 10, -3 },
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{ 32619, 10, -4 },
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{ -1849, 10, -3 },
{ -13457, 10, -4 },
{ -18423, 10, -4 },
{ -33457, 10, -4 },
{ -28423, 10, -4 },
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{ 1577, 10, -4 },
{ -6092, 10, -4 },
{ 5066, 10, -4 },
{ -19718, 10, -4 },
{ 17793, 10, -4 },
{ 1089, 10, -3 },
{ 21716, 10, -4 },
{ 21716, 10, -4 },
{ 15976, 10, -4 },
{ -19253, 10, -4 },
{ -12294, 10, -4 },
{ -675, 10, -3 },
{ -4173, 10, -4 },
{ -23486, 10, -4 },
{ -23455, 10, -4 },
{ 2819, 10, -4 },
{ 11114, 10, -4 },
{ 7205, 10, -4 },
{ 7359, 10, -4 },
{ -23775, 10, -4 },
{ -23744, 10, -4 },
{ 21966, 10, -4 },
{ 28166, 10, -4 },
{ 21966, 10, -4 },
{ 685, 10, -3 },
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{ 6946, 10, -4 },
{ 3112, 10, -4 },
{ -3754, 10, -4 },
{ -1979, 10, -3 },
{ -11134, 10, -4 },
{ 36776, 10, -4 },
{ 28479, 10, -4 },
{ 2394, 10, -3 },
{ -8789, 10, -4 },
{ -8759, 10, -4 },
{ -21611, 10, -4 },
{ -10336, 10, -4 },
{ -21503, 10, -4 },
{ -36577, 10, -4 },
{ -34623, 10, -4 },
{ -43433, 10, -4 },
{ -49656, 10, -4 },
{ -4348, 10, -3 },
{ -16469, 10, -4 },
{ -3959, 10, -3 },
{ 6934, 10, -4 },
{ 4697, 10, -4 },
{ -3781, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
9,
10,
11,
12,
13,
14,
17,
27,
33,
34,
35,
36,
37
},
aid2 {
1,
18,
15,
24,
25,
20,
28,
2,
32,
6,
7,
38,
8
}
}
}
}
}
},
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 { 984, 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 8
},
{
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 3
},
{
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 5
},
{
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 '00000371F0783C000000000000000000000000000001820000003460
C1000000000060C00000001A00000800000F54A08002020800000600880220D208000000002000
000008000000480114020021000250000580000B2103C0E0FC0F8000000000000000C000060000
30000180000C000000'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 "3-[3-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyl-t
etrahydropyran-2-yl]methoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12
,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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 "3-[3-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyl-2
-oxanyl]methoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-te
tradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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 "3-[3-[[(2S,3R,4R,5S,6R)
-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-14-hydroxy-10,13-dimethyl-
1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]
-2H-furan-5-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 "3-[3-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methylox
an-2-yl]methoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-te
tradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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 "3-[3-[[(2S,3R,4R,5S,6R)-3-methoxy-6-methyl-4,5-bis(oxidany
l)oxan-2-yl]methoxy]-10,13-dimethyl-14-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,15,16,
17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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 "3-[3-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyl-t
etrahydropyran-2-yl]methoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12
,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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/C31H48O8/c1-17-26(33)27(34)28(36-4)24(39-17)16-37
-20-7-10-29(2)19(14-20)5-6-23-22(29)8-11-30(3)21(9-12-31(23,30)35)18-13-25(32)
38-15-18/h13,17,19-24,26-28,33-35H,5-12,14-16H2,1-4H3/t17-,19?,20?,21?,22?,23?
,24+,26-,27-,28+,29?,30?,31?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JHPDZGUJIKSINC-DGTWYYNDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "548.33491849"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H48O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "548.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(C(C(O1)COC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6
)O)C)C)OC)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)COC2CCC3(C(C2)CCC4C3CC
C5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC)O)O"
},
{
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 { 115, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "548.33491849"
}
},
count {
heavy-atom 39,
atom-chiral 13,
atom-chiral-def 5,
atom-chiral-undef 8,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}