PC-Compounds ::= {
{
id {
id cid 70698007
},
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
},
element {
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,
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,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
52,
52,
52,
53,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
58,
59,
60,
60,
61,
61,
62,
62,
62,
63,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
71,
71,
72,
72,
72,
73,
73,
74,
75,
75,
76,
76
},
aid2 {
39,
54,
51,
56,
51,
54,
58,
55,
130,
56,
62,
57,
65,
59,
67,
60,
134,
61,
139,
63,
141,
64,
143,
64,
65,
72,
67,
73,
66,
149,
68,
150,
69,
151,
70,
156,
71,
157,
74,
158,
75,
159,
76,
160,
25,
27,
29,
38,
26,
34,
77,
28,
35,
41,
32,
36,
44,
30,
31,
78,
31,
79,
80,
39,
48,
49,
81,
82,
33,
42,
37,
45,
83,
42,
84,
85,
43,
86,
87,
40,
88,
89,
40,
46,
51,
90,
91,
92,
43,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
47,
105,
106,
50,
107,
108,
50,
52,
53,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
55,
123,
57,
124,
60,
125,
59,
126,
59,
64,
127,
128,
61,
129,
63,
131,
63,
66,
132,
133,
68,
135,
136,
137,
69,
138,
70,
140,
71,
142,
74,
144,
73,
145,
74,
75,
146,
76,
147,
148,
152,
153,
154,
155
},
order {
single,
single,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 24,
above 25,
top 29,
bottom 27,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 24,
top 26,
bottom 34,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 35,
bottom 28,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 24,
top 32,
bottom 36,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 26,
top 31,
bottom 30,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 32,
top 37,
bottom 45,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 33,
top 40,
bottom 46,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 1,
top 43,
bottom 30,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 1,
top 55,
bottom 4,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 5,
top 54,
bottom 57,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 2,
top 60,
bottom 6,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 7,
top 59,
bottom 55,
below 126,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 4,
top 59,
bottom 64,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 8,
top 57,
bottom 58,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 9,
top 56,
bottom 61,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 10,
top 63,
bottom 60,
below 131,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 6,
top 63,
bottom 66,
below 132,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 11,
top 61,
bottom 62,
below 133,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 7,
top 68,
bottom 14,
below 135,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 8,
top 69,
bottom 15,
below 138,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 17,
top 65,
bottom 70,
below 140,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 18,
top 67,
bottom 71,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 19,
top 74,
bottom 68,
below 144,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 20,
top 73,
bottom 69,
below 145,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 14,
top 74,
bottom 75,
below 146,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 15,
top 76,
bottom 71,
below 147,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 21,
top 70,
bottom 72,
below 148,
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,
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
},
conformers {
{
x {
{ 7751, 10, -3 },
{ 59972, 10, -4 },
{ 51139, 10, -4 },
{ 9483, 10, -3 },
{ 7751, 10, -3 },
{ 51486, 10, -4 },
{ 9483, 10, -3 },
{ 112151, 10, -4 },
{ 42537, 10, -4 },
{ 25333, 10, -4 },
{ 25564, 10, -4 },
{ 112151, 10, -4 },
{ 120811, 10, -4 },
{ 7751, 10, -3 },
{ 104061, 10, -4 },
{ 51717, 10, -4 },
{ 9483, 10, -3 },
{ 129752, 10, -4 },
{ 7751, 10, -3 },
{ 123029, 10, -4 },
{ 60189, 10, -4 },
{ 51529, 10, -4 },
{ 10534, 10, -3 },
{ 68499, 10, -4 },
{ 7714, 10, -3 },
{ 77261, 10, -4 },
{ 68538, 10, -4 },
{ 6826, 10, -3 },
{ 5938, 10, -3 },
{ 68135, 10, -4 },
{ 59259, 10, -4 },
{ 77217, 10, -4 },
{ 77418, 10, -4 },
{ 8582, 10, -3 },
{ 8676, 10, -3 },
{ 59457, 10, -4 },
{ 68458, 10, -4 },
{ 58658, 10, -4 },
{ 7751, 10, -3 },
{ 59417, 10, -4 },
{ 85902, 10, -4 },
{ 85858, 10, -4 },
{ 86885, 10, -4 },
{ 58683, 10, -4 },
{ 86957, 10, -4 },
{ 68416, 10, -4 },
{ 87166, 10, -4 },
{ 58135, 10, -4 },
{ 63068, 10, -4 },
{ 77833, 10, -4 },
{ 59856, 10, -4 },
{ 92299, 10, -4 },
{ 97165, 10, -4 },
{ 8617, 10, -3 },
{ 8617, 10, -3 },
{ 5137, 10, -3 },
{ 9483, 10, -3 },
{ 103491, 10, -4 },
{ 103491, 10, -4 },
{ 42652, 10, -4 },
{ 34051, 10, -4 },
{ 42884, 10, -4 },
{ 34166, 10, -4 },
{ 112151, 10, -4 },
{ 8617, 10, -3 },
{ 42999, 10, -4 },
{ 112151, 10, -4 },
{ 8617, 10, -3 },
{ 120241, 10, -4 },
{ 7751, 10, -3 },
{ 117151, 10, -4 },
{ 6885, 10, -3 },
{ 107151, 10, -4 },
{ 6885, 10, -3 },
{ 60189, 10, -4 },
{ 101273, 10, -4 },
{ 84518, 10, -4 },
{ 60866, 10, -4 },
{ 57357, 10, -4 },
{ 53259, 10, -4 },
{ 53164, 10, -4 },
{ 57101, 10, -4 },
{ 84679, 10, -4 },
{ 87918, 10, -4 },
{ 9193, 10, -3 },
{ 9288, 10, -3 },
{ 88783, 10, -4 },
{ 53345, 10, -4 },
{ 57389, 10, -4 },
{ 59758, 10, -4 },
{ 52556, 10, -4 },
{ 57558, 10, -4 },
{ 82885, 10, -4 },
{ 57304, 10, -4 },
{ 53313, 10, -4 },
{ 89022, 10, -4 },
{ 91259, 10, -4 },
{ 82781, 10, -4 },
{ 9124, 10, -3 },
{ 89043, 10, -4 },
{ 92981, 10, -4 },
{ 5763, 10, -3 },
{ 52573, 10, -4 },
{ 59736, 10, -4 },
{ 88935, 10, -4 },
{ 93085, 10, -4 },
{ 66303, 10, -4 },
{ 62312, 10, -4 },
{ 58183, 10, -4 },
{ 51935, 10, -4 },
{ 58087, 10, -4 },
{ 57723, 10, -4 },
{ 59927, 10, -4 },
{ 68413, 10, -4 },
{ 81861, 10, -4 },
{ 73879, 10, -4 },
{ 9762, 10, -3 },
{ 95482, 10, -4 },
{ 86978, 10, -4 },
{ 9707, 10, -3 },
{ 103364, 10, -4 },
{ 97261, 10, -4 },
{ 80801, 10, -4 },
{ 9154, 10, -3 },
{ 51298, 10, -4 },
{ 89461, 10, -4 },
{ 103491, 10, -4 },
{ 10886, 10, -3 },
{ 37248, 10, -4 },
{ 7214, 10, -3 },
{ 28718, 10, -4 },
{ 48289, 10, -4 },
{ 28761, 10, -4 },
{ 37132, 10, -4 },
{ 9154, 10, -3 },
{ 40946, 10, -4 },
{ 36882, 10, -4 },
{ 106627, 10, -4 },
{ 2, 10, 0 },
{ 8617, 10, -3 },
{ 25636, 10, -4 },
{ 124625, 10, -4 },
{ 11752, 10, -3 },
{ 7214, 10, -3 },
{ 114336, 10, -4 },
{ 6885, 10, -3 },
{ 101027, 10, -4 },
{ 6885, 10, -3 },
{ 51789, 10, -4 },
{ 1002, 10, -2 },
{ 131041, 10, -4 },
{ 64175, 10, -4 },
{ 56204, 10, -4 },
{ 96966, 10, -4 },
{ 96133, 10, -4 },
{ 82879, 10, -4 },
{ 120507, 10, -4 },
{ 60189, 10, -4 },
{ 4616, 10, -3 },
{ 101696, 10, -4 }
},
y {
{ -33231, 10, -4 },
{ 59563, 10, -4 },
{ 44665, 10, -4 },
{ -33231, 10, -4 },
{ -53231, 10, -4 },
{ 74663, 10, -4 },
{ -63231, 10, -4 },
{ -53231, 10, -4 },
{ 49764, 10, -4 },
{ 59964, 10, -4 },
{ 79963, 10, -4 },
{ -23231, 10, -4 },
{ -38231, 10, -4 },
{ -63231, 10, -4 },
{ -69109, 10, -4 },
{ 94661, 10, -4 },
{ -83231, 10, -4 },
{ -66019, 10, -4 },
{ -93231, 10, -4 },
{ -8671, 10, -3 },
{ -83231, 10, -4 },
{ -68231, 10, -4 },
{ -95845, 10, -4 },
{ 13771, 10, -4 },
{ 8738, 10, -4 },
{ -1678, 10, -4 },
{ 23771, 10, -4 },
{ -6921, 10, -4 },
{ 8738, 10, -4 },
{ -1777, 10, -3 },
{ -1678, 10, -4 },
{ 28738, 10, -4 },
{ 39152, 10, -4 },
{ 13705, 10, -4 },
{ -6921, 10, -4 },
{ 28875, 10, -4 },
{ 44464, 10, -4 },
{ 15546, 10, -4 },
{ -23231, 10, -4 },
{ 39291, 10, -4 },
{ 3356, 10, -4 },
{ 23704, 10, -4 },
{ -1777, 10, -3 },
{ 22073, 10, -4 },
{ 44322, 10, -4 },
{ 55314, 10, -4 },
{ 5517, 10, -3 },
{ -17693, 10, -4 },
{ -26391, 10, -4 },
{ 60703, 10, -4 },
{ 49564, 10, -4 },
{ 63752, 10, -4 },
{ 55016, 10, -4 },
{ -38231, 10, -4 },
{ -48231, 10, -4 },
{ 64663, 10, -4 },
{ -53231, 10, -4 },
{ -38231, 10, -4 },
{ -48231, 10, -4 },
{ 59764, 10, -4 },
{ 64864, 10, -4 },
{ 79762, 10, -4 },
{ 74863, 10, -4 },
{ -33231, 10, -4 },
{ -68231, 10, -4 },
{ 89762, 10, -4 },
{ -63231, 10, -4 },
{ -78231, 10, -4 },
{ -69109, 10, -4 },
{ -83231, 10, -4 },
{ -78619, 10, -4 },
{ -68231, 10, -4 },
{ -78619, 10, -4 },
{ -78231, 10, -4 },
{ -63231, 10, -4 },
{ -8671, 10, -3 },
{ 4516, 10, -4 },
{ -11114, 10, -4 },
{ 14599, 10, -4 },
{ 7748, 10, -4 },
{ -546, 10, -4 },
{ -749, 10, -3 },
{ 34733, 10, -4 },
{ 787, 10, -3 },
{ 14758, 10, -4 },
{ -7911, 10, -4 },
{ -106, 10, -3 },
{ 29912, 10, -4 },
{ 2303, 10, -3 },
{ 21647, 10, -4 },
{ 16646, 10, -4 },
{ 9444, 10, -4 },
{ -2632, 10, -3 },
{ 4512, 10, -3 },
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style {
annotation {
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aid1 {
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aid2 {
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charge 0,
props {
{
urn {
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value ival 1
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{
urn {
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value fval { 214, 10, 1 }
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urn {
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{
urn {
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value ival 13
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{
urn {
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value ival 13
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{
urn {
label "Fingerprint",
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release "2021.05.07"
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value binary '00000371F07C3E000000000000000000000000000001200000003468
D1820000000000C00000001A00000800000F14B08003020800000600880220D208020000002000
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},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4
,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydrox
ymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-t
etradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)t
etrahydrofuran-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydr
oxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid"
},
{
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 "(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4
,4,6a,6b,11,11,14b-heptamethyl-8a-[oxo-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(
hydroxymethyl)-2-oxanyl]oxy]methyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetrad
ecahydropicen-3-yl]oxy]-3-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-ox
olanyl]oxy]-5-hydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-
2-oxanyl]oxy]-2-oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4R,5R,6R)-6-[[(3
S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,
5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1
,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-
yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxym
ethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S,6<
I>R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid"
},
{
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 "(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4
,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydrox
ymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahyd
ropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]
oxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]
oxyoxane-2-carboxylic acid"
},
{
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 "(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8
a-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycarbony
l-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradec
ahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxol
an-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-y
l]oxy-5-oxidanyl-oxane-2-carboxylic acid"
},
{
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 "(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4
,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylo
l-tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetrade
cahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofur
an-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahyd
ropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(6
1)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)2
7(50)10-13-52(28,51)7)72-46-38(65)39(73-44-36(63)33(60)30(57)24(19-54)69-44)40
(41(75-46)42(66)67)74-43-35(62)32(59)26(21-56)70-43/h8,23-41,43-46,54-65H,9-21
H2,1-7H3,(H,66,67)/t23-,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36+,37
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},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
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value sval "ZVGISQJHCGILNM-CGGDTZFRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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version "3.0",
source "sioc-ccbg.ac.cn",
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},
value fval { 12, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
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software "PubChem",
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},
value sval "1088.54033892"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C53H84O23"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1089.2"
},
{
urn {
label "SMILES",
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software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(
=O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9
)CO)O)O)O)C"
},
{
urn {
label "SMILES",
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datatype string,
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software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@
]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)
C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)
O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O"
},
{
urn {
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source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 371, 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 "1088.54033892"
}
},
count {
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atom-chiral-def 27,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}