PC-Compounds ::= {
{
id {
id cid 442089
},
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,
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
},
element {
o,
o,
o,
o,
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,
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,
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,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
43,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
49,
50,
51,
51,
52,
52,
53,
53,
54,
54,
54,
55,
56,
56
},
aid2 {
24,
39,
37,
42,
37,
39,
43,
40,
47,
42,
49,
41,
95,
44,
98,
45,
101,
47,
54,
46,
102,
48,
107,
50,
109,
51,
110,
52,
113,
53,
114,
55,
115,
56,
116,
20,
23,
25,
27,
21,
26,
57,
22,
30,
33,
28,
29,
58,
24,
59,
60,
31,
32,
28,
61,
62,
31,
63,
64,
32,
65,
66,
67,
68,
34,
36,
37,
35,
69,
70,
71,
72,
38,
73,
74,
75,
35,
76,
77,
78,
79,
80,
81,
82,
83,
84,
40,
85,
41,
86,
44,
87,
45,
88,
44,
46,
89,
90,
48,
91,
92,
93,
51,
94,
50,
96,
50,
53,
97,
99,
52,
100,
55,
103,
104,
105,
55,
56,
106,
108,
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,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 20,
top 25,
bottom 23,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 26,
bottom 21,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 22,
bottom 30,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 29,
bottom 28,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 1,
top 31,
bottom 23,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 22,
top 36,
bottom 34,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 1,
top 40,
bottom 4,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 5,
top 39,
bottom 41,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 7,
top 44,
bottom 40,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 2,
top 45,
bottom 6,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 4,
top 44,
bottom 46,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 8,
top 41,
bottom 43,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 9,
top 42,
bottom 48,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 5,
top 51,
bottom 10,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 12,
top 50,
bottom 45,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 6,
top 50,
bottom 53,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 13,
top 48,
bottom 49,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 14,
top 47,
bottom 52,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 15,
top 55,
bottom 51,
below 103,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 10,
top 55,
bottom 56,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 17,
top 52,
bottom 54,
below 108,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 101678, 10, -4 },
{ 84778, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 96509, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 120767, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 125142, 10, -4 },
{ 110429, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 93528, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 7842, 10, -3 },
{ 85622, 10, -4 },
{ 82628, 10, -4 },
{ 72331, 10, -4 },
{ 68671, 10, -4 },
{ 65447, 10, -4 },
{ 82759, 10, -4 },
{ 60852, 10, -4 },
{ 72473, 10, -4 },
{ 89946, 10, -4 },
{ 96141, 10, -4 },
{ 7842, 10, -3 },
{ 60852, 10, -4 },
{ 91598, 10, -4 },
{ 100524, 10, -4 },
{ 103643, 10, -4 },
{ 8259, 10, -3 },
{ 92134, 10, -4 },
{ 51843, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 103866, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 11341, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 115598, 10, -4 },
{ 98697, 10, -4 },
{ 108241, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 9134, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 86707, 10, -4 },
{ 80092, 10, -4 },
{ 77346, 10, -4 },
{ 77346, 10, -4 },
{ 61653, 10, -4 },
{ 59967, 10, -4 },
{ 87606, 10, -4 },
{ 87606, 10, -4 },
{ 58162, 10, -4 },
{ 54808, 10, -4 },
{ 74867, 10, -4 },
{ 67248, 10, -4 },
{ 93616, 10, -4 },
{ 101288, 10, -4 },
{ 7842, 10, -3 },
{ 84464, 10, -4 },
{ 86627, 10, -4 },
{ 95304, 10, -4 },
{ 96569, 10, -4 },
{ 10668, 10, -3 },
{ 100849, 10, -4 },
{ 107322, 10, -4 },
{ 109189, 10, -4 },
{ 86789, 10, -4 },
{ 78029, 10, -4 },
{ 7839, 10, -3 },
{ 4672, 10, -3 },
{ 51379, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 108427, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 119328, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 7404, 10, -3 },
{ 45981, 10, -4 },
{ 116954, 10, -4 },
{ 9278, 10, -3 },
{ 3403, 10, -3 },
{ 10368, 10, -3 },
{ 827, 10, -2 },
{ 126685, 10, -4 },
{ 2, 10, 0 },
{ 77331, 10, -4 },
{ 85618, 10, -4 },
{ 87997, 10, -4 },
{ 54641, 10, -4 },
{ 126499, 10, -4 },
{ 7404, 10, -3 },
{ 116346, 10, -4 },
{ 9136, 10, -3 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 85991, 10, -4 },
{ 88967, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ -2621, 10, -3 },
{ 4229, 10, -3 },
{ 46079, 10, -4 },
{ -2621, 10, -3 },
{ -4621, 10, -3 },
{ 58821, 10, -4 },
{ -5621, 10, -3 },
{ -4621, 10, -3 },
{ 48259, 10, -4 },
{ -6121, 10, -3 },
{ -3121, 10, -3 },
{ 67774, 10, -4 },
{ 81321, 10, -4 },
{ -5621, 10, -3 },
{ -7621, 10, -3 },
{ 8511, 10, -3 },
{ -8621, 10, -3 },
{ -7121, 10, -3 },
{ 626, 10, -3 },
{ 4035, 10, -4 },
{ 11561, 10, -4 },
{ 21538, 10, -4 },
{ -4975, 10, -4 },
{ -1621, 10, -3 },
{ 16165, 10, -4 },
{ -4975, 10, -4 },
{ 25, 10, -4 },
{ 23855, 10, -4 },
{ 29548, 10, -4 },
{ 8902, 10, -4 },
{ -13984, 10, -4 },
{ -9975, 10, -4 },
{ 3543, 10, -4 },
{ 27133, 10, -4 },
{ 16741, 10, -4 },
{ 36321, 10, -4 },
{ 39306, 10, -4 },
{ -14313, 10, -4 },
{ -3121, 10, -3 },
{ -4121, 10, -3 },
{ -4621, 10, -3 },
{ 52048, 10, -4 },
{ -3121, 10, -3 },
{ -4121, 10, -3 },
{ 55032, 10, -4 },
{ -2621, 10, -3 },
{ -5621, 10, -3 },
{ 6479, 10, -3 },
{ 68579, 10, -4 },
{ 71563, 10, -4 },
{ -6121, 10, -3 },
{ -7121, 10, -3 },
{ 75352, 10, -4 },
{ -7121, 10, -3 },
{ -7621, 10, -3 },
{ -7621, 10, -3 },
{ 2144, 10, -4 },
{ 2965, 10, -3 },
{ -862, 10, -3 },
{ -1329, 10, -4 },
{ 21069, 10, -4 },
{ 13266, 10, -4 },
{ -884, 10, -3 },
{ -1109, 10, -4 },
{ 5611, 10, -4 },
{ -1354, 10, -4 },
{ 29575, 10, -4 },
{ 27192, 10, -4 },
{ 324, 10, -3 },
{ 5445, 10, -4 },
{ -20184, 10, -4 },
{ -15364, 10, -4 },
{ -162, 10, -4 },
{ -1428, 10, -4 },
{ 7248, 10, -4 },
{ 27873, 10, -4 },
{ 33325, 10, -4 },
{ 11751, 10, -4 },
{ 19513, 10, -4 },
{ 40882, 10, -4 },
{ 40521, 10, -4 },
{ 3176, 10, -3 },
{ -10821, 10, -4 },
{ -20496, 10, -4 },
{ -2501, 10, -3 },
{ -4741, 10, -3 },
{ -4931, 10, -3 },
{ 47848, 10, -4 },
{ -2501, 10, -3 },
{ -4741, 10, -3 },
{ 56882, 10, -4 },
{ -2146, 10, -3 },
{ -2146, 10, -3 },
{ -5311, 10, -3 },
{ -5931, 10, -3 },
{ 7084, 10, -3 },
{ 66728, 10, -4 },
{ -5241, 10, -3 },
{ 75763, 10, -4 },
{ -6431, 10, -3 },
{ 50109, 10, -4 },
{ -2811, 10, -3 },
{ -7741, 10, -3 },
{ 77738, 10, -4 },
{ 70131, 10, -4 },
{ -6811, 10, -3 },
{ 73824, 10, -4 },
{ -7931, 10, -3 },
{ 83171, 10, -4 },
{ -5931, 10, -3 },
{ -80959, 10, -4 },
{ -80959, 10, -4 },
{ -8241, 10, -3 },
{ 8931, 10, -3 },
{ -8931, 10, -3 },
{ -7431, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
19,
20,
21,
22,
24,
29,
39,
40,
41,
42,
43,
44,
45,
47,
48,
49,
50,
51,
52,
54,
55
},
aid2 {
25,
57,
33,
58,
1,
36,
1,
5,
7,
2,
46,
8,
9,
5,
12,
53,
13,
14,
15,
56,
17
}
}
}
}
}
},
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 18
},
{
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 11
},
{
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 10
},
{
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 '00000371F07C3E000000000000000000000000000001800000003468
D1020600000000C00000001A00000800000F54B08003020800000600880200D208000000002000
00000001000008111412002100224000058000072001C8E8FC8F8000000000000000C000060000
200001800000000000'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 "[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrah
ydropyran-2-yl]
(1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-t
etrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9
]hexadecane-5-carboxylate"
},
{
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 "(1R,4S,5R,9S,10R,13S)-13-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-
6-(hydroxymethyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-ox
anyl]oxy]-2-oxanyl]oxy]-5,9-dimethyl-14-methylene-5-tetracyclo[11.2.1.01,10.04
,9]hexadecanecarboxylic acid
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] 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 "[(2S,3R,4S,5S,6R)-3,4,5
-trihydroxy-6-(hydroxymethyl)oxan-2-yl]
(1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydrox
ymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.
1.01,10.04,9]hexadecane-5-carboxylate"
},
{
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 "[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2
-yl]
(1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy
-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxyl
ate"
},
{
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 "[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)ox
an-2-yl]
(1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,
6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-
2-yl]oxy-5,9-dimethyl-14-methylidene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5
-carboxylate"
},
{
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 "(1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6
-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl
]oxy-tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,1
0.04,9]hexadecane-5-carboxylic acid
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-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/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)3
4(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27
(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,
1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32
+,33+,35-,36-,37-,38+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UEDUENGHJMELGK-HYDKPPNVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -12, 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 "804.37796506"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C38H60O18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "804.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6
C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)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@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[
C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C
O)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)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 { 295, 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 "804.37796506"
}
},
count {
heavy-atom 56,
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
}
}
}