PC-Compounds ::= {
{
id {
id cid 441871
},
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,
88
},
element {
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,
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,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33,
34,
35,
36,
36,
37,
37,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
44,
44
},
aid2 {
13,
66,
15,
67,
25,
35,
32,
37,
34,
38,
37,
42,
35,
38,
39,
83,
41,
86,
43,
87,
44,
88,
14,
15,
21,
18,
19,
26,
16,
22,
17,
20,
45,
24,
27,
28,
23,
29,
46,
20,
47,
48,
49,
50,
23,
51,
52,
25,
53,
54,
55,
56,
25,
31,
57,
58,
59,
60,
30,
61,
62,
63,
64,
65,
33,
34,
32,
68,
69,
32,
70,
71,
36,
72,
73,
40,
38,
74,
39,
75,
41,
76,
77,
78,
79,
43,
80,
43,
44,
81,
82,
84,
85
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 15,
bottom 14,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 18,
bottom 19,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 16,
bottom 13,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 17,
bottom 20,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 27,
bottom 24,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 14,
top 29,
bottom 23,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 24,
bottom 22,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 30,
bottom 31,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 4,
top 39,
bottom 6,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 9,
top 37,
bottom 41,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 10,
top 43,
bottom 39,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 6,
top 43,
bottom 44,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 11,
top 41,
bottom 42,
below 82,
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
},
conformers {
{
x {
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{ 87522, 10, -4 },
{ 9562, 10, -3 },
{ 68671, 10, -4 },
{ 60674, 10, -4 },
{ 5135, 10, -3 },
{ 104164, 10, -4 },
{ 4419, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 77643, 10, -4 },
{ 68963, 10, -4 },
{ 77681, 10, -4 },
{ 6904, 10, -3 },
{ 6892, 10, -3 },
{ 71018, 10, -4 },
{ 60322, 10, -4 },
{ 60361, 10, -4 },
{ 84987, 10, -4 },
{ 86801, 10, -4 },
{ 80901, 10, -4 },
{ 7792, 10, -3 },
{ 86921, 10, -4 },
{ 60284, 10, -4 },
{ 59421, 10, -4 },
{ 60279, 10, -4 },
{ 64311, 10, -4 },
{ 59295, 10, -4 },
{ 78046, 10, -4 },
{ 68671, 10, -4 },
{ 54534, 10, -4 },
{ 67381, 10, -4 },
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{ 6001, 10, -3 },
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{ 6001, 10, -3 },
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{ 5135, 10, -3 },
{ 4269, 10, -3 },
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{ 3403, 10, -3 },
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{ 58179, 10, -4 },
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{ 9034, 10, -3 },
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{ 9226, 10, -3 },
{ 63363, 10, -4 },
{ 54902, 10, -4 },
{ 57204, 10, -4 },
{ 57398, 10, -4 },
{ 533, 10, -2 },
{ 634, 10, -2 },
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{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 2, 10, 0 }
},
y {
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{ 14645, 10, -4 },
{ -7512, 10, -4 },
{ -34132, 10, -4 },
{ 61914, 10, -4 },
{ -34132, 10, -4 },
{ 7555, 10, -4 },
{ 67232, 10, -4 },
{ -54132, 10, -4 },
{ -64132, 10, -4 },
{ -54132, 10, -4 },
{ -39132, 10, -4 },
{ 2287, 10, -3 },
{ 27837, 10, -4 },
{ 1287, 10, -3 },
{ 7837, 10, -4 },
{ -2579, 10, -4 },
{ 37563, 10, -4 },
{ 22804, 10, -4 },
{ 12804, 10, -4 },
{ 2957, 10, -3 },
{ 7837, 10, -4 },
{ 38632, 10, -4 },
{ -7822, 10, -4 },
{ -2579, 10, -4 },
{ 32803, 10, -4 },
{ -7822, 10, -4 },
{ 2455, 10, -4 },
{ 4498, 10, -3 },
{ -18671, 10, -4 },
{ -18671, 10, -4 },
{ -24132, 10, -4 },
{ 4288, 10, -3 },
{ 54497, 10, -4 },
{ -2445, 10, -4 },
{ 50298, 10, -4 },
{ -39132, 10, -4 },
{ 59815, 10, -4 },
{ -49132, 10, -4 },
{ -7378, 10, -4 },
{ -54132, 10, -4 },
{ -39132, 10, -4 },
{ -49132, 10, -4 },
{ -34132, 10, -4 },
{ 3559, 10, -4 },
{ 43357, 10, -4 },
{ 28621, 10, -4 },
{ 21703, 10, -4 },
{ 13857, 10, -4 },
{ 6969, 10, -4 },
{ 24575, 10, -4 },
{ 32698, 10, -4 },
{ 6847, 10, -4 },
{ 13698, 10, -4 },
{ 40572, 10, -4 },
{ 44692, 10, -4 },
{ 573, 10, -4 },
{ 38185, 10, -4 },
{ 35883, 10, -4 },
{ 27422, 10, -4 },
{ -1961, 10, -4 },
{ -8812, 10, -4 },
{ 7812, 10, -4 },
{ 5575, 10, -4 },
{ -2903, 10, -4 },
{ 25937, 10, -4 },
{ 12547, 10, -4 },
{ -17539, 10, -4 },
{ -24483, 10, -4 },
{ -21729, 10, -4 },
{ -27222, 10, -4 },
{ 3698, 10, -3 },
{ 55799, 10, -4 },
{ 48996, 10, -4 },
{ -32932, 10, -4 },
{ -55332, 10, -4 },
{ -12771, 10, -4 },
{ -10437, 10, -4 },
{ -1985, 10, -4 },
{ -57232, 10, -4 },
{ -32932, 10, -4 },
{ -55332, 10, -4 },
{ -60332, 10, -4 },
{ -29382, 10, -4 },
{ -29382, 10, -4 },
{ -67232, 10, -4 },
{ -60332, 10, -4 },
{ -36032, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
5,
5,
13,
14,
15,
16,
17,
18,
25,
29,
29,
32,
33,
36,
37,
39,
41,
42,
43
},
aid2 {
34,
38,
1,
26,
2,
45,
28,
29,
3,
33,
34,
4,
36,
38,
4,
9,
10,
44,
11
}
}
}
}
}
},
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 { 128, 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 12
},
{
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 6
},
{
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 '00000371F07C3C000000000000000000000000000001800000003460
81020000000060C00000001A00000800000F54B08003020800000600880220D208000008002020
000808000000481914020021002250000580000FA183C0E0FC0F8000000000000000C000061000
30800180000C000000'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 "[(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimeth
yl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)
tetrahydropyran-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]ph
enanthren-6-yl] acetate"
},
{
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 "acetic acid
[(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxo-3-pyra
nyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2,3
,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 "[(3S,6R,8S,9R,10R,13
R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl
)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(h
ydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclop
enta[a]phenanthren-6-yl] acetate"
},
{
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 "[(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimeth
yl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)
oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6
-yl] acetate"
},
{
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 "[(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5S,6R)-6-(hydr
oxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-8,14-bis(oxidanyl)
-17-(6-oxidanylidenepyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopen
ta[a]phenanthren-6-yl] ethanoate"
},
{
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 "acetic acid
[(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-17-(6-ketopyran-3-yl)-10,13-dim
ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy
-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19
(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26
(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1
-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LSMIOFMZNVEEBR-ICLSSMQGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -4, 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 "620.28327683"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H44O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "620.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OC1CC2(C(CCC3(C2(CCC3C4=COC(=O)C=C4)O)C)C5(C1=CC(CC5
)OC6C(C(C(C(O6)CO)O)O)O)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC
(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
)C)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 { 192, 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 "620.28327683"
}
},
count {
heavy-atom 44,
atom-chiral 13,
atom-chiral-def 13,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}