PC-Compounds ::= {
{
id {
id cid 70686384
},
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,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169
},
element {
o,
o,
o,
o,
o,
o,
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,
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,
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,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
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,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
40,
40,
40,
41,
41,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
48,
49,
50,
50,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
58,
59,
59,
60,
60,
61,
61,
61,
62,
62,
63,
64,
64,
64,
65,
66,
66,
66,
67,
67,
69,
69,
69,
70,
70,
71,
71,
72,
73,
73,
73,
74,
75,
76,
76,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
81,
81,
81
},
aid2 {
39,
120,
41,
55,
47,
127,
49,
56,
50,
58,
51,
129,
55,
61,
56,
64,
57,
67,
59,
142,
58,
60,
144,
62,
72,
63,
148,
65,
75,
67,
73,
68,
152,
68,
70,
154,
71,
157,
74,
161,
72,
75,
76,
166,
26,
28,
30,
40,
27,
37,
82,
29,
38,
43,
31,
36,
45,
34,
35,
83,
34,
84,
85,
32,
42,
33,
44,
86,
39,
47,
50,
87,
88,
41,
51,
52,
39,
89,
90,
42,
91,
92,
46,
93,
94,
95,
96,
97,
98,
46,
99,
100,
101,
102,
103,
48,
104,
105,
106,
107,
108,
109,
110,
49,
111,
49,
53,
54,
112,
113,
114,
115,
116,
117,
118,
119,
121,
122,
123,
124,
125,
126,
57,
128,
59,
130,
60,
131,
66,
62,
132,
63,
133,
63,
68,
134,
65,
135,
136,
65,
69,
137,
138,
139,
140,
141,
70,
143,
145,
146,
147,
71,
149,
74,
150,
77,
74,
76,
151,
153,
78,
155,
156,
79,
80,
158,
159,
160,
162,
163,
164,
81,
165,
167,
168,
169
},
order {
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,
double,
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,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 26,
top 30,
bottom 28,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 27,
bottom 37,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 38,
bottom 29,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 25,
top 31,
bottom 36,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 27,
top 34,
bottom 35,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 31,
top 33,
bottom 44,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 32,
top 39,
bottom 47,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 29,
top 51,
bottom 41,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 1,
top 33,
bottom 36,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 2,
top 46,
bottom 35,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 3,
top 49,
bottom 33,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 4,
top 47,
bottom 48,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 2,
top 57,
bottom 7,
below 128,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 4,
top 59,
bottom 8,
below 130,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 9,
top 55,
bottom 60,
below 131,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 10,
top 56,
bottom 62,
below 132,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 12,
top 63,
bottom 57,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 63,
bottom 68,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 13,
top 65,
bottom 59,
below 135,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 14,
top 60,
bottom 61,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 8,
top 65,
bottom 69,
below 137,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 15,
top 64,
bottom 62,
below 138,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 9,
top 70,
bottom 16,
below 143,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 19,
top 67,
bottom 71,
below 149,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 20,
top 74,
bottom 70,
below 150,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 16,
top 74,
bottom 76,
below 151,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 21,
top 71,
bottom 73,
below 153,
parity clockwise,
type tetrahedral
},
planar {
left 77,
ltop 72,
lbottom 79,
right 80,
rtop 81,
rbottom 165,
parity same,
type planar
}
},
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,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169
},
conformers {
{
x {
{ 99268, 10, -4 },
{ 72515, 10, -4 },
{ 88036, 10, -4 },
{ 72114, 10, -4 },
{ 9348, 10, -3 },
{ 96956, 10, -4 },
{ 55194, 10, -4 },
{ 54794, 10, -4 },
{ 72515, 10, -4 },
{ 7196, 10, -3 },
{ 106618, 10, -4 },
{ 55194, 10, -4 },
{ 54563, 10, -4 },
{ 37874, 10, -4 },
{ 3732, 10, -3 },
{ 63854, 10, -4 },
{ 29214, 10, -4 },
{ 37874, 10, -4 },
{ 89835, 10, -4 },
{ 89835, 10, -4 },
{ 72515, 10, -4 },
{ 37243, 10, -4 },
{ 28776, 10, -4 },
{ 55194, 10, -4 },
{ 81525, 10, -4 },
{ 72884, 10, -4 },
{ 72764, 10, -4 },
{ 81487, 10, -4 },
{ 81765, 10, -4 },
{ 90645, 10, -4 },
{ 72807, 10, -4 },
{ 72607, 10, -4 },
{ 81567, 10, -4 },
{ 90765, 10, -4 },
{ 8189, 10, -3 },
{ 90567, 10, -4 },
{ 64205, 10, -4 },
{ 63265, 10, -4 },
{ 90607, 10, -4 },
{ 91367, 10, -4 },
{ 72515, 10, -4 },
{ 64166, 10, -4 },
{ 64123, 10, -4 },
{ 63067, 10, -4 },
{ 91342, 10, -4 },
{ 63139, 10, -4 },
{ 81608, 10, -4 },
{ 62858, 10, -4 },
{ 72191, 10, -4 },
{ 90168, 10, -4 },
{ 9189, 10, -3 },
{ 86957, 10, -4 },
{ 5286, 10, -3 },
{ 57725, 10, -4 },
{ 63854, 10, -4 },
{ 63416, 10, -4 },
{ 63854, 10, -4 },
{ 103307, 10, -4 },
{ 63338, 10, -4 },
{ 55194, 10, -4 },
{ 46534, 10, -4 },
{ 5464, 10, -3 },
{ 46534, 10, -4 },
{ 46096, 10, -4 },
{ 46018, 10, -4 },
{ 109823, 10, -4 },
{ 72515, 10, -4 },
{ 37874, 10, -4 },
{ 37474, 10, -4 },
{ 81175, 10, -4 },
{ 81175, 10, -4 },
{ 45864, 10, -4 },
{ 63854, 10, -4 },
{ 72515, 10, -4 },
{ 28698, 10, -4 },
{ 55194, 10, -4 },
{ 45787, 10, -4 },
{ 2, 10, 0 },
{ 54409, 10, -4 },
{ 37089, 10, -4 },
{ 28467, 10, -4 },
{ 80229, 10, -4 },
{ 89158, 10, -4 },
{ 96765, 10, -4 },
{ 92668, 10, -4 },
{ 65346, 10, -4 },
{ 92923, 10, -4 },
{ 96861, 10, -4 },
{ 92635, 10, -4 },
{ 9668, 10, -3 },
{ 58095, 10, -4 },
{ 62107, 10, -4 },
{ 61242, 10, -4 },
{ 57144, 10, -4 },
{ 95971, 10, -4 },
{ 92467, 10, -4 },
{ 97468, 10, -4 },
{ 90266, 10, -4 },
{ 7789, 10, -3 },
{ 58785, 10, -4 },
{ 67244, 10, -4 },
{ 58766, 10, -4 },
{ 61002, 10, -4 },
{ 5694, 10, -3 },
{ 6109, 10, -3 },
{ 90288, 10, -4 },
{ 97451, 10, -4 },
{ 92395, 10, -4 },
{ 57044, 10, -4 },
{ 60982, 10, -4 },
{ 8743, 10, -3 },
{ 77543, 10, -4 },
{ 91668, 10, -4 },
{ 96362, 10, -4 },
{ 97699, 10, -4 },
{ 90766, 10, -4 },
{ 81611, 10, -4 },
{ 90098, 10, -4 },
{ 92302, 10, -4 },
{ 104637, 10, -4 },
{ 52764, 10, -4 },
{ 4666, 10, -3 },
{ 52955, 10, -4 },
{ 63046, 10, -4 },
{ 54543, 10, -4 },
{ 52404, 10, -4 },
{ 85916, 10, -4 },
{ 63854, 10, -4 },
{ 103156, 10, -4 },
{ 68761, 10, -4 },
{ 63854, 10, -4 },
{ 63291, 10, -4 },
{ 49825, 10, -4 },
{ 46534, 10, -4 },
{ 49247, 10, -4 },
{ 41165, 10, -4 },
{ 46143, 10, -4 },
{ 45971, 10, -4 },
{ 10512, 10, -3 },
{ 113863, 10, -4 },
{ 114526, 10, -4 },
{ 71912, 10, -4 },
{ 77884, 10, -4 },
{ 49825, 10, -4 },
{ 34333, 10, -4 },
{ 32129, 10, -4 },
{ 40616, 10, -4 },
{ 37874, 10, -4 },
{ 86544, 10, -4 },
{ 81175, 10, -4 },
{ 58485, 10, -4 },
{ 23844, 10, -4 },
{ 67145, 10, -4 },
{ 95205, 10, -4 },
{ 53074, 10, -4 },
{ 49088, 10, -4 },
{ 89835, 10, -4 },
{ 23058, 10, -4 },
{ 14607, 10, -4 },
{ 16942, 10, -4 },
{ 77884, 10, -4 },
{ 5755, 10, -3 },
{ 59754, 10, -4 },
{ 51267, 10, -4 },
{ 37041, 10, -4 },
{ 49825, 10, -4 },
{ 25326, 10, -4 },
{ 23122, 10, -4 },
{ 31609, 10, -4 }
},
y {
{ 2914, 10, -3 },
{ -48382, 10, -4 },
{ 47823, 10, -4 },
{ 55551, 10, -4 },
{ 43848, 10, -4 },
{ -41466, 10, -4 },
{ -48382, 10, -4 },
{ 55418, 10, -4 },
{ -68382, 10, -4 },
{ 7555, 10, -3 },
{ 55135, 10, -4 },
{ -78382, 10, -4 },
{ 85417, 10, -4 },
{ -68382, 10, -4 },
{ 75284, 10, -4 },
{ -83382, 10, -4 },
{ -53382, 10, -4 },
{ -38382, 10, -4 },
{ -78382, 10, -4 },
{ -98382, 10, -4 },
{ -108382, 10, -4 },
{ 85283, 10, -4 },
{ 60217, 10, -4 },
{ -108382, 10, -4 },
{ -138, 10, -3 },
{ -6414, 10, -4 },
{ -16829, 10, -4 },
{ 862, 10, -3 },
{ -22072, 10, -4 },
{ -6414, 10, -4 },
{ 13586, 10, -4 },
{ 24001, 10, -4 },
{ 29313, 10, -4 },
{ -16829, 10, -4 },
{ -32921, 10, -4 },
{ 13723, 10, -4 },
{ -1447, 10, -4 },
{ -22072, 10, -4 },
{ 2414, 10, -3 },
{ 394, 10, -4 },
{ -38382, 10, -4 },
{ 8553, 10, -4 },
{ -11796, 10, -4 },
{ 2917, 10, -3 },
{ 6921, 10, -4 },
{ -32921, 10, -4 },
{ 40163, 10, -4 },
{ 40018, 10, -4 },
{ 45551, 10, -4 },
{ 34413, 10, -4 },
{ -32844, 10, -4 },
{ -41543, 10, -4 },
{ 39864, 10, -4 },
{ 486, 10, -2 },
{ -53382, 10, -4 },
{ 60484, 10, -4 },
{ -63382, 10, -4 },
{ 45699, 10, -4 },
{ 70484, 10, -4 },
{ -68382, 10, -4 },
{ -53382, 10, -4 },
{ 75417, 10, -4 },
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style {
annotation {
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aid1 {
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aid2 {
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},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
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source "xemistry.com",
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},
value fval { 24, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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version "3.4.6.11",
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},
value ival 24
},
{
urn {
label "Count",
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datatype uint,
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version "3.4.6.11",
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},
value ival 11
},
{
urn {
label "Count",
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datatype uint,
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software "Cactvs",
source "xemistry.com",
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},
value ival 17
},
{
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
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},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
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software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS
,14aR,14bR)-10-[(2S,3R,4R,5S,6R)-5-acetoxy-3-hydroxy-6-methyl-4-[(Z)-2-methylb
ut-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-8a-(acetoxymethyl)-8,9-dihydroxy-4-(hy
droxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-
tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydro
xy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-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,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS
,14aR,14bR)-10-[[(2S,3R,4R,5S,6R)-5-acetyloxy-3-hydroxy-6-methyl-4-[(Z)-2-meth
yl-1-oxobut-2-enoxy]-2-oxanyl]oxy]-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydro
xymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tet
radecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy
-6-(hydroxymethyl)-2-oxanyl]oxy]-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,6R)-6-[[(3
S,4S,4aR,6aR,6bS,8R
,8aR,9R,10R,12aS,14aR<
/I>,14bR)-10-[(2S,3R,4R,5S,6R
)-5-acetyloxy-3-hydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-y
l]oxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,
6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2
-yl]oxyoxane-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,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS
,14aR,14bR)-10-[(2S,3R,4R,5S,6R)-5-acetyloxy-3-hydroxy-6-methyl-4-[(Z)-2-methy
lbut-2-enoyl]oxyoxan-2-yl]oxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymet
hyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradec
ahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hy
droxymethyl)oxan-2-yl]oxyoxane-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,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS
,14aR,14bR)-8a-(acetyloxymethyl)-10-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-methyl-4-[
(Z)-2-methylbut-2-enoyl]oxy-3-oxidanyl-oxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b
,11,11,14b-hexamethyl-8,9-bis(oxidanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-te
tradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(o
xidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic 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,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS
,14aR,14bR)-10-[(2S,3R,4R,5S,6R)-5-acetoxy-3-hydroxy-6-methyl-4-[(Z)-2-methylb
ut-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-8a-(acetoxymethyl)-8,9-dihydroxy-4,6a,
6b,11,11,14b-hexamethyl-4-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetrade
cahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-me
thylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-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/C57H88O24/c1-12-24(2)48(72)78-42-40(68)50(74-25(3
)41(42)75-27(5)61)81-46-45(69)57(23-73-26(4)60)29(19-52(46,6)7)28-13-14-32-53(
8)17-16-34(54(9,22-59)31(53)15-18-55(32,10)56(28,11)20-33(57)62)77-51-44(38(66
)37(65)43(79-51)47(70)71)80-49-39(67)36(64)35(63)30(21-58)76-49/h12-13,25,29-4
6,49-51,58-59,62-69H,14-23H2,1-11H3,(H,70,71)/b24-12-/t25-,29+,30-,31-,32-,33-
,34+,35-,36+,37+,38+,39-,40-,41+,42-,43+,44-,45+,46+,49+,50+,51-,53+,54-,55-,5
6-,57+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IVSFMFJFDSBDNT-AMINRDCGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 17, 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 "1156.56655367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C57H88O24"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1157.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC=C(C)C(=O)OC1C(C(OC(C1OC(=O)C)C)OC2C(C3(C(CC2(C)C)C4=CCC
5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)CO)O
)O)O)C)COC(=O)C)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=C(/C)\C(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1OC(=O)C
)C)O[C@H]2[C@@H]([C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@
H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@
H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)COC(=O)C)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 { 374, 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 "1156.56655367"
}
},
count {
heavy-atom 81,
atom-chiral 27,
atom-chiral-def 27,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}