PC-Compounds ::= {
{
id {
id cid 70541180
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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18,
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21,
22,
23,
24,
25,
26,
27,
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29,
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32,
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40,
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52,
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54,
55,
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68,
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82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
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95,
96,
97,
98,
99,
100,
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102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
element {
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,
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c,
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c,
c,
c,
c,
c,
c,
c,
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c,
c,
c,
h,
h,
h,
h,
h,
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h,
h,
h,
h,
h,
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h,
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h,
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h,
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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,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
50,
51,
51,
51,
52,
52,
52
},
aid2 {
29,
88,
35,
39,
39,
45,
49,
46,
50,
41,
113,
42,
114,
43,
115,
44,
116,
49,
117,
50,
118,
13,
14,
18,
25,
15,
20,
53,
17,
24,
28,
16,
22,
54,
19,
21,
30,
23,
27,
55,
19,
56,
57,
58,
59,
23,
60,
61,
26,
32,
62,
26,
63,
64,
65,
66,
31,
67,
68,
33,
69,
70,
71,
72,
29,
73,
74,
75,
76,
77,
31,
34,
78,
79,
80,
81,
82,
35,
36,
37,
83,
38,
84,
85,
86,
87,
39,
89,
90,
91,
40,
92,
93,
94,
43,
45,
95,
44,
46,
96,
47,
97,
48,
98,
51,
99,
52,
100,
49,
101,
102,
50,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112
},
order {
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,
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single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
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single,
single,
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single,
single,
single,
single,
double,
double,
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
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 14,
bottom 18,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 15,
bottom 20,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 24,
bottom 17,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 16,
bottom 22,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 21,
bottom 19,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 14,
top 27,
bottom 23,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 16,
top 32,
bottom 26,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 1,
top 31,
bottom 27,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 6,
top 43,
bottom 45,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 7,
top 44,
bottom 46,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 8,
top 47,
bottom 41,
below 97,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 9,
top 48,
bottom 42,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 4,
top 41,
bottom 51,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 5,
top 42,
bottom 52,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 4,
top 10,
bottom 47,
below 105,
parity any,
type tetrahedral
},
tetrahedral {
center 50,
above 5,
top 11,
bottom 48,
below 106,
parity any,
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,
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
},
conformers {
{
x {
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{ 155669, 10, -4 },
{ 14309, 10, -3 },
{ 2269, 10, -3 },
{ 108339, 10, -4 },
{ 5369, 10, -4 },
{ 125659, 10, -4 },
{ 2269, 10, -3 },
{ 108339, 10, -4 },
{ 4001, 10, -3 },
{ 91018, 10, -4 },
{ 116246, 10, -4 },
{ 124906, 10, -4 },
{ 107146, 10, -4 },
{ 133567, 10, -4 },
{ 133567, 10, -4 },
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{ 10681, 10, -3 },
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{ 1403, 10, -3 },
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{ 2269, 10, -3 },
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{ 1403, 10, -3 },
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{ 3135, 10, -3 },
{ 99678, 10, -4 },
{ 5369, 10, -4 },
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{ 134223, 10, -4 },
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{ 127247, 10, -4 },
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{ 10196, 10, -3 },
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{ 93738, 10, -4 },
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{ 866, 10, -3 },
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{ 1403, 10, -3 },
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{ 37456, 10, -4 },
{ 97558, 10, -4 },
{ 93572, 10, -4 },
{ 3672, 10, -3 },
{ 99678, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 122559, 10, -4 },
{ 131028, 10, -4 },
{ 128759, 10, -4 },
{ 0, 10, 0 },
{ 131028, 10, -4 },
{ 28059, 10, -4 },
{ 102969, 10, -4 },
{ 4001, 10, -3 },
{ 91018, 10, -4 }
},
y {
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{ 65205, 10, -4 },
{ 77828, 10, -4 },
{ 82123, 10, -4 },
{ 104245, 10, -4 },
{ 62123, 10, -4 },
{ 124245, 10, -4 },
{ 52123, 10, -4 },
{ 134245, 10, -4 },
{ 82123, 10, -4 },
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{ 29579, 10, -4 },
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{ 2451, 10, -3 },
{ 29579, 10, -4 },
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{ 39579, 10, -4 },
{ 44579, 10, -4 },
{ 14164, 10, -4 },
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{ 26532, 10, -4 },
{ 8886, 10, -4 },
{ 30151, 10, -4 },
{ 37239, 10, -4 },
{ 34579, 10, -4 },
{ 8597, 10, -4 },
{ 33934, 10, -4 },
{ 14022, 10, -4 },
{ 49579, 10, -4 },
{ 24872, 10, -4 },
{ 52131, 10, -4 },
{ 46636, 10, -4 },
{ 14061, 10, -4 },
{ 55205, 10, -4 },
{ 60232, 10, -4 },
{ 54297, 10, -4 },
{ 2274, 10, -3 },
{ 68312, 10, -4 },
{ 22779, 10, -4 },
{ 67123, 10, -4 },
{ 119245, 10, -4 },
{ 62123, 10, -4 },
{ 124245, 10, -4 },
{ 77123, 10, -4 },
{ 109245, 10, -4 },
{ 67123, 10, -4 },
{ 119245, 10, -4 },
{ 77123, 10, -4 },
{ 109245, 10, -4 },
{ 82123, 10, -4 },
{ 104245, 10, -4 },
{ 2152, 10, -3 },
{ 23414, 10, -4 },
{ 5595, 10, -4 },
{ 45405, 10, -4 },
{ 38502, 10, -4 },
{ 49328, 10, -4 },
{ 49328, 10, -4 },
{ 836, 10, -3 },
{ 15319, 10, -4 },
{ 43588, 10, -4 },
{ 20862, 10, -4 },
{ 23439, 10, -4 },
{ 4127, 10, -4 },
{ 4157, 10, -4 },
{ 34818, 10, -4 },
{ 34972, 10, -4 },
{ 40339, 10, -4 },
{ 3249, 10, -3 },
{ 30432, 10, -4 },
{ 38726, 10, -4 },
{ 3838, 10, -4 },
{ 3868, 10, -4 },
{ 36009, 10, -4 },
{ 39776, 10, -4 },
{ 31858, 10, -4 },
{ 49579, 10, -4 },
{ 55779, 10, -4 },
{ 49579, 10, -4 },
{ 30725, 10, -4 },
{ 23858, 10, -4 },
{ 47713, 10, -4 },
{ 11963, 10, -4 },
{ 7951, 10, -4 },
{ 49138, 10, -4 },
{ 55843, 10, -4 },
{ 0, 10, 0 },
{ 60242, 10, -4 },
{ 60123, 10, -4 },
{ 5322, 10, -3 },
{ 28098, 10, -4 },
{ 2816, 10, -3 },
{ 17421, 10, -4 },
{ 70223, 10, -4 },
{ 116145, 10, -4 },
{ 59023, 10, -4 },
{ 127345, 10, -4 },
{ 83323, 10, -4 },
{ 103045, 10, -4 },
{ 61297, 10, -4 },
{ 68199, 10, -4 },
{ 125071, 10, -4 },
{ 118169, 10, -4 },
{ 74023, 10, -4 },
{ 103045, 10, -4 },
{ 87492, 10, -4 },
{ 85223, 10, -4 },
{ 76753, 10, -4 },
{ 98876, 10, -4 },
{ 101145, 10, -4 },
{ 109615, 10, -4 },
{ 65223, 10, -4 },
{ 121145, 10, -4 },
{ 49023, 10, -4 },
{ 137345, 10, -4 },
{ 88323, 10, -4 },
{ 98045, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wedge-up,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wavy,
wavy
},
aid1 {
12,
13,
14,
15,
16,
17,
21,
29,
41,
42,
43,
44,
45,
46,
49,
50
},
aid2 {
25,
20,
28,
22,
30,
55,
32,
1,
6,
7,
8,
9,
51,
52,
10,
11
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 96, 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 "2021.05.07"
},
value ival 11
},
{
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 7
},
{
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 '00000371F07C3C000000000000000000000000000001820000003468
C1020000000060C00000001A00000800000F54B08003020800000600880220D208000000002000
0008080000004811140200210002500005C0000F2103C0E0F40F8000000000000000C000060000
200001000008000000'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-[(3R,5R,10S,13S,17S)-3,9-diallyl-3-hydroxy-10,13-dimethy
l-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]
-2H-furan-5-one;(4S,5S,6R)-6-methyltetrahydropyran-2,4,5-triol"
},
{
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-[(3R,5R,10S,13S,17S)-3-hydroxy-10,13-dimethyl-3,9-bis(pr
op-2-enyl)-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthr
en-17-yl]-2H-furan-5-one;(4S,5S,6R)-6-methyloxane-2,4,5-triol"
},
{
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-[(3R,5R,10S,13S,17S)-
3-hydroxy-10,13-dimethyl-3,9-bis(prop-2-enyl)-2,4,5,6,7,8,11,12,14,15,16,17-do
decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;(4S,5S,6R)-6-methyloxane-2,4,5-triol"
},
{
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-[(3R,5R,10S,13S,17S)-3-hydroxy-10,13-dimethyl-3,9-bis(pr
op-2-enyl)-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthr
en-17-yl]-2H-furan-5-one;(4S,5S,6R)-6-methyloxane-2,4,5-triol"
},
{
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-[(3R,5R,10S,13S,17S)-10,13-dimethyl-3-oxidanyl-3,9-bis(p
rop-2-enyl)-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanth
ren-17-yl]-2H-furan-5-one;(4S,5S,6R)-6-methyloxane-2,4,5-triol"
},
{
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-[(3R,5R,10S,13S,17S)-3,9-diallyl-3-hydroxy-10,13-dimethy
l-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]
-2H-furan-5-one;(4S,5S,6R)-6-methyltetrahydropyran-2,4,5-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H42O3.2C6H12O4/c1-5-11-28(31)15-14-27(4)21(18-
28)7-8-24-23-10-9-22(20-17-25(30)32-19-20)26(23,3)13-16-29(24,27)12-6-2;2*1-3-
6(9)4(7)2-5(8)10-3/h5-6,17,21-24,31H,1-2,7-16,18-19H2,3-4H3;2*3-9H,2H2,1H3/t21
-,22-,23?,24?,26-,27+,28+,29?;2*3-,4+,5?,6-/m111/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OXYJKFGDMYWFCC-PWXFOHSNSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "734.46051292"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H66O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "735.0"
},
{
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(CC(O1)O)O)O.CC1C(C(CC(O1)O)O)O.CC12CCC(CC1CCC3C2(CC
C4(C3CCC4C5=CC(=O)OC5)C)CC=C)(CC=C)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](CC(O1)O)O)O.C[C@@H]1[C@H]([C@H](CC(O1)
O)O)O.C[C@]12CC[C@](C[C@H]1CCC3C2(CC[C@]4(C3CC[C@@H]4C5=CC(=O)OC5)C)CC=C)(CC=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 "2021.05.07"
},
value fval { 186, 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 "734.46051292"
}
},
count {
heavy-atom 52,
atom-chiral 16,
atom-chiral-def 11,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}