PC-Compounds ::= {
{
id {
id cid 441207
},
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,
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49,
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54,
55,
56,
57,
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60,
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63,
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67,
68,
69,
70,
71,
72,
73,
74,
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76,
77,
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79,
80,
81,
82,
83,
84,
85,
86,
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90,
91,
92,
93,
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95,
96,
97,
98,
99,
100,
101,
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,
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,
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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,
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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,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
38,
38,
38,
39,
39,
40,
40,
40,
41,
42,
42,
42,
43,
43,
44,
44,
44,
45,
45,
46,
46,
46,
47,
48,
48,
48,
49,
49,
50,
50,
50,
51,
51,
52,
52,
52,
53,
54,
54,
54
},
aid2 {
14,
84,
32,
36,
34,
37,
36,
40,
37,
39,
97,
41,
43,
43,
46,
47,
49,
45,
107,
49,
52,
51,
117,
53,
118,
15,
17,
24,
16,
23,
55,
18,
20,
56,
21,
22,
29,
19,
27,
30,
25,
28,
57,
21,
58,
59,
60,
61,
26,
33,
62,
25,
63,
64,
26,
65,
66,
67,
68,
69,
70,
31,
71,
72,
32,
73,
74,
75,
76,
77,
78,
79,
80,
32,
81,
82,
83,
34,
35,
85,
86,
37,
87,
38,
88,
39,
89,
90,
41,
91,
41,
42,
92,
93,
94,
95,
96,
44,
98,
45,
99,
100,
47,
101,
47,
48,
102,
103,
104,
105,
106,
50,
108,
51,
109,
110,
53,
111,
53,
54,
112,
113,
114,
115,
116
},
order {
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,
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 14,
above 1,
top 15,
bottom 17,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 16,
bottom 23,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 18,
bottom 20,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 14,
top 22,
bottom 21,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 27,
bottom 19,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 28,
bottom 25,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 17,
top 33,
bottom 26,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 2,
top 31,
bottom 28,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 2,
top 38,
bottom 4,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 6,
top 38,
bottom 41,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 4,
top 41,
bottom 42,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 7,
top 39,
bottom 40,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 7,
top 44,
bottom 8,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 10,
top 44,
bottom 47,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 8,
top 47,
bottom 48,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 9,
top 45,
bottom 46,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 9,
top 50,
bottom 11,
below 108,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 12,
top 50,
bottom 53,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 11,
top 53,
bottom 54,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 13,
top 51,
bottom 52,
below 113,
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,
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 {
{ 183182, 10, -4 },
{ 129292, 10, -4 },
{ 195591, 10, -4 },
{ 120632, 10, -4 },
{ 213186, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 183144, 10, -4 },
{ 174503, 10, -4 },
{ 165823, 10, -4 },
{ 183105, 10, -4 },
{ 156743, 10, -4 },
{ 156703, 10, -4 },
{ 165785, 10, -4 },
{ 174426, 10, -4 },
{ 192556, 10, -4 },
{ 174704, 10, -4 },
{ 192618, 10, -4 },
{ 165744, 10, -4 },
{ 198423, 10, -4 },
{ 147453, 10, -4 },
{ 14737, 10, -3 },
{ 183067, 10, -4 },
{ 156782, 10, -4 },
{ 137994, 10, -4 },
{ 137953, 10, -4 },
{ 195626, 10, -4 },
{ 189731, 10, -4 },
{ 20513, 10, -3 },
{ 120632, 10, -4 },
{ 205108, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
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{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 181913, 10, -4 },
{ 173168, 10, -4 },
{ 156768, 10, -4 },
{ 163642, 10, -4 },
{ 159683, 10, -4 },
{ 178393, 10, -4 },
{ 170422, 10, -4 },
{ 198677, 10, -4 },
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{ 105772, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 827, 10, -2 },
{ 68671, 10, -4 },
{ 63301, 10, -4 },
{ 6311, 10, -3 },
{ 54641, 10, -4 },
{ 5691, 10, -3 },
{ 827, 10, -2 },
{ 5135, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 22269, 10, -4 },
{ 2, 10, 0 },
{ 28469, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 }
},
y {
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{ 34894, 10, -4 },
{ -9619, 10, -4 },
{ 37719, 10, -4 },
{ -24619, 10, -4 },
{ -4619, 10, -4 },
{ -4619, 10, -4 },
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{ 5381, 10, -4 },
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{ -8921, 10, -4 },
{ -3954, 10, -4 },
{ 6112, 10, -4 },
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{ 6046, 10, -4 },
{ 11079, 10, -4 },
{ 9196, 10, -4 },
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{ -24647, 10, -4 },
{ 1171, 10, -4 },
{ -3453, 10, -4 },
{ -25007, 10, -4 },
{ 16112, 10, -4 },
{ 942, 10, -4 },
{ -8769, 10, -4 },
{ -19619, 10, -4 },
{ 18713, 10, -4 },
{ 26791, 10, -4 },
{ 21824, 10, -4 },
{ -19619, 10, -4 },
{ 31824, 10, -4 },
{ -24619, 10, -4 },
{ -19619, 10, -4 },
{ -4619, 10, -4 },
{ -9619, 10, -4 },
{ 5381, 10, -4 },
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{ -19619, 10, -4 },
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{ -9619, 10, -4 },
{ -19619, 10, -4 },
{ -4619, 10, -4 },
{ -19619, 10, -4 },
{ -9619, 10, -4 },
{ -4619, 10, -4 },
{ -19619, 10, -4 },
{ -9619, 10, -4 },
{ -24619, 10, -4 },
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{ 324, 10, -4 },
{ -27974, 10, -4 },
{ 11864, 10, -4 },
{ 4945, 10, -4 },
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{ 15813, 10, -4 },
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{ -29361, 10, -4 },
{ -2958, 10, -4 },
{ 5336, 10, -4 },
{ 1229, 10, -4 },
{ 1353, 10, -4 },
{ -29782, 10, -4 },
{ -29721, 10, -4 },
{ 16136, 10, -4 },
{ 22312, 10, -4 },
{ 16088, 10, -4 },
{ 918, 10, -4 },
{ 7142, 10, -4 },
{ 966, 10, -4 },
{ -2924, 10, -4 },
{ -9806, 10, -4 },
{ -16508, 10, -4 },
{ -16967, 10, -4 },
{ 3093, 10, -3 },
{ 22633, 10, -4 },
{ 1819, 10, -3 },
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{ -29368, 10, -4 },
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{ -1519, 10, -4 },
{ -12719, 10, -4 },
{ 5381, 10, -4 },
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{ 5381, 10, -4 },
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{ -25445, 10, -4 },
{ -18542, 10, -4 },
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{ -16519, 10, -4 },
{ 751, 10, -4 },
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{ -10695, 10, -4 },
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{ -25819, 10, -4 },
{ -3419, 10, -4 },
{ -19249, 10, -4 },
{ -27719, 10, -4 },
{ -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-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
14,
15,
16,
17,
18,
19,
22,
32,
36,
39,
40,
41,
43,
45,
46,
47,
49,
51,
52,
53
},
aid2 {
1,
55,
56,
29,
30,
57,
33,
2,
2,
6,
42,
7,
7,
10,
48,
9,
9,
12,
54,
13
}
}
}
}
}
},
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 { 141, 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 13
},
{
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 5
},
{
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
000008000000481114020021002250000580000F2103C0E0FC0F8000000000000000C000060000
30000180000C000000'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,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4
S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hy
droxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-y
l]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydr
ocyclopenta[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,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-hydroxy-6-
methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-14-hydroxy-10,13-dimethy
l-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-y
l]-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,17R)-3-[(2R,4S,5S,6R)-5-
[(2S,4S,5S,6R)-5-[(2S,4S,5S,6
R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-
4-hydroxy-6-methyloxan-2-yl]oxy-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-o
ne"
},
{
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,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4
S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-meth
yloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-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 "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,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-bis(ox
idanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-14-oxid
anyl-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 "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,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4
S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hy
droxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-y
l]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydr
ocyclopenta[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/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(
3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-
28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,3
3-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,
31+,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 "WDJUZGPOPHTGOT-XUDUSOBPSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 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 "764.43469209"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C41H64O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "764.9"
},
{
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(CCC7C8=CC(=O)OC8)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(CC[C@@H]7C8=CC(=O)OC8)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 { 183, 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 "764.43469209"
}
},
count {
heavy-atom 54,
atom-chiral 20,
atom-chiral-def 20,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}