PC-Compounds ::= {
{
id {
id cid 91540
},
atoms {
aid {
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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,
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40,
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42,
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54,
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56,
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89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119
},
element {
o,
o,
o,
o,
o,
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,
c,
c,
c,
c,
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c,
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c,
c,
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h,
h,
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h,
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h,
h,
h,
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h,
h,
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h,
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h,
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h,
h,
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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,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
34,
35,
35,
36,
36,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
47,
47,
47,
48,
49,
49,
49,
50,
50,
51,
51,
51,
52,
52,
53,
53,
53,
54,
55,
55,
55
},
aid2 {
15,
84,
26,
85,
33,
38,
35,
37,
38,
41,
37,
40,
98,
42,
44,
44,
47,
48,
50,
46,
108,
50,
53,
52,
118,
54,
119,
16,
18,
24,
17,
25,
56,
19,
22,
57,
21,
23,
29,
20,
28,
31,
27,
30,
58,
26,
34,
59,
23,
60,
61,
62,
63,
26,
64,
65,
27,
66,
67,
68,
69,
70,
32,
71,
72,
73,
74,
75,
33,
76,
77,
78,
79,
80,
33,
81,
82,
83,
35,
36,
86,
87,
37,
88,
39,
89,
40,
90,
91,
42,
92,
42,
43,
93,
94,
95,
96,
97,
45,
99,
46,
100,
101,
48,
102,
48,
49,
103,
104,
105,
106,
107,
51,
109,
52,
110,
111,
54,
112,
54,
55,
113,
114,
115,
116,
117
},
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,
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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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 16,
bottom 18,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 17,
bottom 25,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 19,
bottom 22,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 15,
top 21,
bottom 23,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 17,
top 28,
bottom 20,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 30,
bottom 27,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 18,
top 34,
bottom 26,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 24,
bottom 21,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 3,
top 32,
bottom 30,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 3,
top 39,
bottom 5,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 7,
top 39,
bottom 42,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 5,
top 42,
bottom 43,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 8,
top 40,
bottom 41,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 8,
top 45,
bottom 9,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 11,
top 45,
bottom 48,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 9,
top 48,
bottom 49,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 10,
top 46,
bottom 47,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 10,
top 51,
bottom 12,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 13,
top 51,
bottom 54,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 12,
top 54,
bottom 55,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 14,
top 52,
bottom 53,
below 114,
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,
88,
89,
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91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119
},
conformers {
{
x {
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{ 208423, 10, -4 },
{ 129292, 10, -4 },
{ 195591, 10, -4 },
{ 120632, 10, -4 },
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{ 3732, 10, -3 },
{ 2, 10, 0 }
},
y {
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{ 37719, 10, -4 },
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{ -29988, 10, -4 },
{ 8481, 10, -4 },
{ -7719, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
15,
16,
17,
18,
19,
20,
21,
26,
33,
38,
40,
41,
42,
44,
46,
47,
48,
50,
52,
53,
54
},
aid2 {
1,
56,
57,
29,
31,
58,
34,
2,
3,
3,
7,
43,
8,
8,
11,
49,
10,
10,
13,
55,
14
}
}
}
}
}
},
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 { 145, 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 14
},
{
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 6
},
{
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 7
},
{
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 '00000371F07C3C000000000000000000000000000001820000003468
D1020000000060C00000001A00000800000F54B08003020800000600880220D208000000002000
0000080000004811140200210022500005C0000F2103C0E0FC0F8000000000000000C000060000
30000184000C000000'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 "3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(
2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-
4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran
-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetr
adecahydrocyclopenta[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 "2021.10.14"
},
value sval "3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[[(2R,4S,5S,6R)-5-[
[(2S,4S,5S,6R)-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydrox
y-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-14,16-dihydroxy-10,1
3-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenant
hren-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 "2021.10.14"
},
value sval "3-[(3S,5R,8R,9S,10S,13<
I>R,14S,16S,17R)-3-[(2R,4S,5S,6<
I>R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,
5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxa
n-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-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 "2021.10.14"
},
value sval "3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(
2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-
methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dime
thyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1
7-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 "2021.10.14"
},
value sval "3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-10,13-dimethyl-3-[(2R
,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bi
s(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-14,
16-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]p
henanthren-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 "2021.10.14"
},
value sval "3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(
2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-
4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran
-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetr
adecahydrocyclopenta[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 "2021.10.14"
},
value sval "InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(
3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-
26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-3
0,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,2
9+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LKRDZKPBAOKJBT-CNPIRKNPSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "780.42960671"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C41H64O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "780.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5
CCC7(C6(CC(C7C8=CC(=O)OC8)O)O)C)C)C)C)O)O"
},
{
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]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H
]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC
[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)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 "2021.10.14"
},
value fval { 203, 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 "780.42960671"
}
},
count {
heavy-atom 55,
atom-chiral 21,
atom-chiral-def 21,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}