PC-Compounds ::= {
{
id {
id cid 71264322
},
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,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139
},
element {
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,
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,
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,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
50,
51,
52,
52,
54,
54,
55,
55,
56,
56,
56,
57,
58,
58,
59,
59,
60,
60,
61,
61,
61,
62,
63,
63,
63
},
aid2 {
33,
47,
39,
112,
47,
50,
48,
52,
49,
119,
51,
120,
52,
56,
53,
123,
53,
54,
58,
55,
128,
57,
129,
58,
61,
59,
134,
60,
138,
62,
139,
18,
20,
22,
32,
19,
28,
64,
21,
30,
35,
23,
29,
37,
24,
25,
65,
24,
66,
67,
26,
34,
68,
69,
33,
42,
43,
27,
38,
70,
31,
39,
44,
34,
71,
72,
31,
73,
74,
36,
75,
76,
77,
78,
79,
80,
81,
36,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
40,
92,
93,
41,
94,
41,
45,
46,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
48,
113,
49,
114,
51,
115,
51,
53,
116,
117,
54,
118,
55,
121,
57,
122,
57,
124,
125,
126,
59,
127,
60,
130,
62,
131,
62,
63,
132,
133,
135,
136,
137
},
order {
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,
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,
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 17,
above 18,
top 22,
bottom 20,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 17,
top 19,
bottom 28,
below 64,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 30,
bottom 21,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 17,
top 23,
bottom 29,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 24,
bottom 25,
below 65,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 23,
top 27,
bottom 38,
below 70,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 31,
bottom 39,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 1,
top 36,
bottom 25,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 2,
top 27,
bottom 41,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 1,
top 3,
bottom 48,
below 113,
parity any,
type tetrahedral
},
tetrahedral {
center 48,
above 4,
top 47,
bottom 49,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 5,
top 51,
bottom 48,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 3,
top 51,
bottom 53,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 6,
top 49,
bottom 50,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 4,
top 7,
bottom 54,
below 118,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 10,
top 52,
bottom 55,
below 121,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 11,
top 57,
bottom 54,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 12,
top 55,
bottom 56,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 13,
bottom 59,
below 127,
parity any,
type tetrahedral
},
tetrahedral {
center 59,
above 14,
top 58,
bottom 60,
below 130,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 15,
top 59,
bottom 62,
below 131,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 13,
top 63,
bottom 62,
below 132,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 16,
top 61,
bottom 60,
below 133,
parity counterclockwise,
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,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 86424, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 77681, 10, -4 },
{ 6904, 10, -3 },
{ 6892, 10, -3 },
{ 77643, 10, -4 },
{ 7792, 10, -3 },
{ 86801, 10, -4 },
{ 68963, 10, -4 },
{ 86921, 10, -4 },
{ 78046, 10, -4 },
{ 68762, 10, -4 },
{ 77722, 10, -4 },
{ 60361, 10, -4 },
{ 86723, 10, -4 },
{ 59421, 10, -4 },
{ 86763, 10, -4 },
{ 87522, 10, -4 },
{ 68671, 10, -4 },
{ 60322, 10, -4 },
{ 60279, 10, -4 },
{ 59295, 10, -4 },
{ 87497, 10, -4 },
{ 59223, 10, -4 },
{ 77764, 10, -4 },
{ 59014, 10, -4 },
{ 68347, 10, -4 },
{ 88046, 10, -4 },
{ 83113, 10, -4 },
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{ 53881, 10, -4 },
{ 49015, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 74398, 10, -4 },
{ 83314, 10, -4 },
{ 92921, 10, -4 },
{ 88824, 10, -4 },
{ 89079, 10, -4 },
{ 93017, 10, -4 },
{ 63466, 10, -4 },
{ 54251, 10, -4 },
{ 58263, 10, -4 },
{ 88791, 10, -4 },
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{ 57398, 10, -4 },
{ 533, 10, -2 },
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{ 88876, 10, -4 },
{ 88623, 10, -4 },
{ 93624, 10, -4 },
{ 86422, 10, -4 },
{ 74046, 10, -4 },
{ 54941, 10, -4 },
{ 634, 10, -2 },
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{ 57158, 10, -4 },
{ 53199, 10, -4 },
{ 57137, 10, -4 },
{ 86444, 10, -4 },
{ 93607, 10, -4 },
{ 8855, 10, -3 },
{ 53095, 10, -4 },
{ 57246, 10, -4 },
{ 83128, 10, -4 },
{ 72302, 10, -4 },
{ 64319, 10, -4 },
{ 88094, 10, -4 },
{ 94246, 10, -4 },
{ 87998, 10, -4 },
{ 77767, 10, -4 },
{ 86254, 10, -4 },
{ 88458, 10, -4 },
{ 89486, 10, -4 },
{ 91657, 10, -4 },
{ 83162, 10, -4 },
{ 59202, 10, -4 },
{ 50699, 10, -4 },
{ 4856, 10, -3 },
{ 4892, 10, -3 },
{ 42816, 10, -4 },
{ 49111, 10, -4 },
{ 86424, 10, -4 },
{ 6538, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 3732, 10, -3 },
{ 7404, 10, -3 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 827, 10, -2 },
{ 77331, 10, -4 },
{ 2, 10, 0 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 63301, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 63301, 10, -4 },
{ 108681, 10, -4 },
{ 117341, 10, -4 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 108681, 10, -4 },
{ 97112, 10, -4 },
{ 103312, 10, -4 },
{ 109512, 10, -4 },
{ 126002, 10, -4 },
{ 120632, 10, -4 }
},
y {
{ -18322, 10, -4 },
{ 75222, 10, -4 },
{ -18322, 10, -4 },
{ -38322, 10, -4 },
{ -48322, 10, -4 },
{ -38322, 10, -4 },
{ -53322, 10, -4 },
{ -23322, 10, -4 },
{ -8323, 10, -4 },
{ -48322, 10, -4 },
{ -68322, 10, -4 },
{ -78322, 10, -4 },
{ -63322, 10, -4 },
{ -38322, 10, -4 },
{ -48322, 10, -4 },
{ -68322, 10, -4 },
{ 2868, 10, -3 },
{ 23646, 10, -4 },
{ 13231, 10, -4 },
{ 3868, 10, -3 },
{ 7988, 10, -4 },
{ 23646, 10, -4 },
{ 43646, 10, -4 },
{ 13231, 10, -4 },
{ -2861, 10, -4 },
{ 54061, 10, -4 },
{ 59373, 10, -4 },
{ 28613, 10, -4 },
{ 43783, 10, -4 },
{ 7988, 10, -4 },
{ 54199, 10, -4 },
{ 30454, 10, -4 },
{ -8323, 10, -4 },
{ 38613, 10, -4 },
{ 18264, 10, -4 },
{ -2861, 10, -4 },
{ 36981, 10, -4 },
{ 5923, 10, -3 },
{ 70222, 10, -4 },
{ 70078, 10, -4 },
{ 75611, 10, -4 },
{ -2784, 10, -4 },
{ -11483, 10, -4 },
{ 64473, 10, -4 },
{ 7866, 10, -3 },
{ 69924, 10, -4 },
{ -23322, 10, -4 },
{ -33322, 10, -4 },
{ -38322, 10, -4 },
{ -23322, 10, -4 },
{ -33322, 10, -4 },
{ -48322, 10, -4 },
{ -18322, 10, -4 },
{ -53322, 10, -4 },
{ -63322, 10, -4 },
{ -63322, 10, -4 },
{ -68322, 10, -4 },
{ -53322, 10, -4 },
{ -48322, 10, -4 },
{ -53322, 10, -4 },
{ -68322, 10, -4 },
{ -63322, 10, -4 },
{ -78322, 10, -4 },
{ 20526, 10, -4 },
{ 4929, 10, -4 },
{ 22656, 10, -4 },
{ 29507, 10, -4 },
{ 7418, 10, -4 },
{ 14362, 10, -4 },
{ 50837, 10, -4 },
{ 29666, 10, -4 },
{ 22779, 10, -4 },
{ 37938, 10, -4 },
{ 4482, 10, -3 },
{ 13848, 10, -4 },
{ 6998, 10, -4 },
{ 53115, 10, -4 },
{ 60028, 10, -4 },
{ 24352, 10, -4 },
{ 31554, 10, -4 },
{ 36556, 10, -4 },
{ -11412, 10, -4 },
{ 41692, 10, -4 },
{ 23621, 10, -4 },
{ 21385, 10, -4 },
{ 12907, 10, -4 },
{ -173, 10, -3 },
{ -8674, 10, -4 },
{ 30871, 10, -4 },
{ 35928, 10, -4 },
{ 43091, 10, -4 },
{ 60173, 10, -4 },
{ 53354, 10, -4 },
{ 67112, 10, -4 },
{ 80386, 10, -4 },
{ 80325, 10, -4 },
{ -8984, 10, -4 },
{ -2736, 10, -4 },
{ 3416, 10, -4 },
{ -14624, 10, -4 },
{ -16828, 10, -4 },
{ -8342, 10, -4 },
{ 59139, 10, -4 },
{ 67634, 10, -4 },
{ 69806, 10, -4 },
{ 81842, 10, -4 },
{ 83981, 10, -4 },
{ 75478, 10, -4 },
{ 76123, 10, -4 },
{ 69828, 10, -4 },
{ 63725, 10, -4 },
{ 81422, 10, -4 },
{ -26423, 10, -4 },
{ -39522, 10, -4 },
{ -41422, 10, -4 },
{ -17122, 10, -4 },
{ -30222, 10, -4 },
{ -45222, 10, -4 },
{ -51422, 10, -4 },
{ -44522, 10, -4 },
{ -56422, 10, -4 },
{ -69522, 10, -4 },
{ -20222, 10, -4 },
{ -62246, 10, -4 },
{ -69149, 10, -4 },
{ -71422, 10, -4 },
{ -47122, 10, -4 },
{ -74522, 10, -4 },
{ -81422, 10, -4 },
{ -45222, 10, -4 },
{ -56422, 10, -4 },
{ -71422, 10, -4 },
{ -69522, 10, -4 },
{ -35222, 10, -4 },
{ -78322, 10, -4 },
{ -84522, 10, -4 },
{ -78322, 10, -4 },
{ -51422, 10, -4 },
{ -74522, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wedge-up,
wedge-down,
wavy,
wavy,
wedge-up,
wedge-up,
wedge-up,
wavy,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
17,
18,
19,
20,
21,
26,
27,
33,
39,
47,
48,
49,
50,
51,
52,
54,
55,
57,
58,
59,
60,
61,
62
},
aid2 {
32,
28,
35,
37,
24,
38,
44,
1,
2,
1,
4,
5,
53,
6,
4,
10,
11,
12,
10,
14,
15,
63,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 174, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 16
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07C3E000000000000000000000000000000000000003468
D1820000000000C00000001A00000800000F14B08003020800000600880220D208020000002000
0000080140000811101600010422400005A0000F0003CAECFC4F8000000000000000C000060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4,4,6
a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydr
opicen-3-yl]oxy]-5-[(3R,4S,5R)-4,5-dihydroxy-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy
-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetr
ahydropyran-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4,4,6
a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydr
opicen-3-yl]oxy]-5-[[(3R,4S,5R)-4,5-dihydroxy-3-[[(3R,4R,5R,6S)-3,4,5-trihydro
xy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-3,4-dihydroxy-2-oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R)-6-[[(3S,6
aR,6bS,8aR,9R,14bR<
/I>)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1
,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-
yl]oxy]-5-[(3R,4S,5R)-4,5-dihydroxy-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,
4-dihydroxyoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4,4,6
a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydr
opicen-3-yl]oxy]-5-[(3R,4S,5R)-4,5-dihydroxy-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy
-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,9R,14bR)-4,4,6a,6b,8a,11
,11,14b-octamethyl-9-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahyd
ropicen-3-yl]oxy]-5-[(3R,4S,5R)-3-[(3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)
oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxyl
ic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4,4,6
a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydr
opicen-3-yl]oxy]-5-[(3R,4S,5R)-4,5-dihydroxy-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy
-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetr
ahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C47H76O16/c1-21-29(50)31(52)34(55)39(59-21)62-36-
30(51)24(48)20-58-40(36)63-37-33(54)32(53)35(38(56)57)61-41(37)60-28-13-14-45(
7)25(43(28,4)5)12-15-47(9)26(45)11-10-22-23-18-42(2,3)19-27(49)44(23,6)16-17-4
6(22,47)8/h10,21,23-37,39-41,48-55H,11-20H2,1-9H3,(H,56,57)/t21-,23?,24+,25?,2
6?,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,39?,40?,41?,44+,45-,46+,47+/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AVJNWIDNAJCPRK-MMHUPNOFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 37, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "896.51333633"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C47H76O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "897.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6
(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H](COC2O[
C@@H]3[C@H]([C@@H]([C@H](OC3O[C@H]4CC[C@]5(C(C4(C)C)CC[C@@]6(C5CC=C7[C@]6(CC[C
@@]8(C7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 255, 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 "896.51333633"
}
},
count {
heavy-atom 63,
atom-chiral 23,
atom-chiral-def 17,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}