PC-Compounds ::= {
{
id {
id cid 66561124
},
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,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181
},
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,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
42,
42,
42,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
58,
59,
59,
60,
60,
60,
61,
61,
62,
62,
63,
63,
64,
64,
64,
65,
65,
66,
66,
66,
68,
68,
69,
69,
70,
70,
70,
71,
71,
72,
72,
73,
73,
73,
74,
75,
75,
76,
76,
76,
77,
78,
78,
79,
79,
80,
80,
81,
81,
82,
82,
83,
83,
83,
84,
85,
85,
85
},
aid2 {
37,
125,
41,
58,
44,
57,
49,
132,
52,
134,
57,
63,
58,
59,
68,
61,
145,
62,
148,
65,
73,
68,
76,
69,
79,
67,
157,
67,
71,
163,
72,
164,
74,
165,
75,
169,
77,
170,
79,
83,
78,
171,
80,
175,
81,
176,
82,
180,
84,
181,
28,
30,
32,
42,
29,
39,
86,
31,
40,
45,
33,
37,
46,
36,
38,
87,
36,
88,
89,
34,
43,
35,
47,
90,
41,
49,
52,
91,
92,
41,
93,
44,
53,
54,
43,
94,
95,
48,
96,
97,
98,
99,
100,
101,
102,
48,
103,
104,
105,
106,
107,
108,
109,
50,
110,
111,
112,
113,
51,
114,
51,
55,
56,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
126,
127,
128,
129,
130,
131,
59,
133,
60,
61,
135,
64,
66,
136,
62,
137,
63,
65,
67,
138,
70,
139,
140,
69,
141,
142,
143,
144,
72,
146,
71,
147,
149,
150,
151,
74,
152,
75,
153,
74,
78,
154,
155,
77,
156,
77,
80,
158,
159,
160,
161,
81,
162,
166,
167,
82,
168,
84,
172,
84,
85,
173,
174,
177,
178,
179
},
order {
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,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 27,
above 28,
top 32,
bottom 30,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 27,
top 29,
bottom 39,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 28,
top 40,
bottom 31,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 27,
top 33,
bottom 37,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 29,
top 36,
bottom 38,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 33,
top 35,
bottom 47,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 34,
top 41,
bottom 49,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 1,
top 41,
bottom 30,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 2,
top 35,
bottom 37,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 3,
top 48,
bottom 38,
below 103,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 4,
top 51,
bottom 35,
below 114,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 3,
top 59,
bottom 6,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 8,
top 57,
bottom 61,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 58,
top 66,
bottom 64,
below 136,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 9,
top 62,
bottom 59,
below 137,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 10,
top 61,
bottom 63,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 6,
top 62,
bottom 67,
below 138,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 11,
top 62,
bottom 69,
below 141,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 8,
top 72,
bottom 12,
below 146,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 13,
top 65,
bottom 71,
below 147,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 16,
top 74,
bottom 69,
below 152,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 17,
top 68,
bottom 75,
below 153,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 11,
top 74,
bottom 78,
below 154,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 18,
top 73,
bottom 71,
below 155,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 19,
top 77,
bottom 72,
below 156,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 12,
top 77,
bottom 80,
below 158,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 20,
top 75,
bottom 76,
below 159,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 79,
above 13,
top 81,
bottom 21,
below 162,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 81,
above 24,
top 79,
bottom 82,
below 168,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 25,
top 81,
bottom 84,
below 172,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 83,
above 21,
top 85,
bottom 84,
below 173,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 26,
top 83,
bottom 82,
below 174,
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,
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,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181
},
conformers {
{
x {
{ 129986, 10, -4 },
{ 130065, 10, -4 },
{ 103312, 10, -4 },
{ 115825, 10, -4 },
{ 127304, 10, -4 },
{ 85991, 10, -4 },
{ 138725, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 120632, 10, -4 },
{ 4269, 10, -3 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 112322, 10, -4 },
{ 103681, 10, -4 },
{ 103561, 10, -4 },
{ 112284, 10, -4 },
{ 112562, 10, -4 },
{ 121442, 10, -4 },
{ 103604, 10, -4 },
{ 103404, 10, -4 },
{ 112363, 10, -4 },
{ 121562, 10, -4 },
{ 121364, 10, -4 },
{ 112687, 10, -4 },
{ 95002, 10, -4 },
{ 94062, 10, -4 },
{ 121404, 10, -4 },
{ 122164, 10, -4 },
{ 94963, 10, -4 },
{ 103312, 10, -4 },
{ 9492, 10, -3 },
{ 122138, 10, -4 },
{ 93864, 10, -4 },
{ 93936, 10, -4 },
{ 112405, 10, -4 },
{ 93655, 10, -4 },
{ 102988, 10, -4 },
{ 120965, 10, -4 },
{ 122687, 10, -4 },
{ 117754, 10, -4 },
{ 88522, 10, -4 },
{ 83656, 10, -4 },
{ 94651, 10, -4 },
{ 138725, 10, -4 },
{ 94651, 10, -4 },
{ 147385, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 156045, 10, -4 },
{ 68671, 10, -4 },
{ 147385, 10, -4 },
{ 70171, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 164706, 10, -4 },
{ 5135, 10, -3 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 111026, 10, -4 },
{ 119955, 10, -4 },
{ 127562, 10, -4 },
{ 123465, 10, -4 },
{ 96142, 10, -4 },
{ 12372, 10, -3 },
{ 127658, 10, -4 },
{ 126751, 10, -4 },
{ 88892, 10, -4 },
{ 92904, 10, -4 },
{ 92039, 10, -4 },
{ 87941, 10, -4 },
{ 126768, 10, -4 },
{ 123264, 10, -4 },
{ 128265, 10, -4 },
{ 121063, 10, -4 },
{ 89582, 10, -4 },
{ 108687, 10, -4 },
{ 98041, 10, -4 },
{ 89563, 10, -4 },
{ 91799, 10, -4 },
{ 121085, 10, -4 },
{ 128248, 10, -4 },
{ 123191, 10, -4 },
{ 87736, 10, -4 },
{ 91887, 10, -4 },
{ 8784, 10, -3 },
{ 91778, 10, -4 },
{ 118509, 10, -4 },
{ 106943, 10, -4 },
{ 9896, 10, -3 },
{ 121756, 10, -4 },
{ 116925, 10, -4 },
{ 122734, 10, -4 },
{ 128887, 10, -4 },
{ 122639, 10, -4 },
{ 112408, 10, -4 },
{ 120895, 10, -4 },
{ 123099, 10, -4 },
{ 129938, 10, -4 },
{ 93843, 10, -4 },
{ 8534, 10, -3 },
{ 83201, 10, -4 },
{ 83561, 10, -4 },
{ 77457, 10, -4 },
{ 83752, 10, -4 },
{ 11184, 10, -3 },
{ 100021, 10, -4 },
{ 133422, 10, -4 },
{ 94651, 10, -4 },
{ 142016, 10, -4 },
{ 9136, 10, -3 },
{ 77992, 10, -4 },
{ 15206, 10, -3 },
{ 160031, 10, -4 },
{ 76032, 10, -4 },
{ 153585, 10, -4 },
{ 147385, 10, -4 },
{ 141185, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 6538, 10, -3 },
{ 71962, 10, -4 },
{ 167806, 10, -4 },
{ 170075, 10, -4 },
{ 161606, 10, -4 },
{ 5135, 10, -3 },
{ 117341, 10, -4 },
{ 6538, 10, -3 },
{ 45981, 10, -4 },
{ 111972, 10, -4 },
{ 7404, 10, -3 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 5672, 10, -3 },
{ 3732, 10, -3 },
{ 126002, 10, -4 },
{ 4269, 10, -3 },
{ 83871, 10, -4 },
{ 79885, 10, -4 },
{ 5135, 10, -3 },
{ 126002, 10, -4 },
{ 108681, 10, -4 },
{ 68671, 10, -4 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 9136, 10, -3 },
{ 6538, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 37243, 10, -4 },
{ 57726, 10, -4 },
{ -19796, 10, -4 },
{ 78146, 10, -4 },
{ 70734, 10, -4 },
{ -19796, 10, -4 },
{ 42726, 10, -4 },
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style {
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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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value fval { 243, 10, 1 }
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urn {
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value ival 26
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{
urn {
label "Count",
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value ival 16
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{
urn {
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},
value ival 15
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{
urn {
label "Fingerprint",
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value binary '00000371F07C3E000000000000000000000000000000000000003468
D1A20000000000C00000001A00000800000F54B08003020800000600880220D208020000002000
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},
{
urn {
label "IUPAC Name",
name "Allowed",
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software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9S,12aS,14a
R,14bR)-7,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-[(2
S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropice
n-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5
R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]
-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydr
opyran-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,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9S,12aS,14a
R,14bR)-7,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-[(2
S)-2-methyl-1-oxobutoxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropic
en-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R
,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]-3,4-dihydroxy-5-[[(2
S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanecarboxy
lic 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,3R,4R,5R,6R)-6-[[(3
S,4aR,6aR,6bS,7R,8S
,8aS,9S,12aS,14aR,14b<
/I>R)-7,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,1
1,11,14b-heptamethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2
R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymeth
yl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-
methyloxan-2-yl]oxyoxan-2-yl]-3,4-dihydroxy-5-[(2S,3R,4S,
5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-ca
rboxylic 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,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9S,12aS,14a
R,14bR)-7,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-[(2
S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropice
n-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5
R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-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 "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9S,12aS,14a
R,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-[(2S)-2-methylbut
anoyl]oxy-7,9-bis(oxidanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro
picen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-me
thyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]-5-[(2S,3R,4
S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)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,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9S,12aS,14a
R,14bR)-7,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-[(2S)-2-methylbutanoyl
]oxy-8a-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]
oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-tr
ihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-3,4-dihydroxy
-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-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/C59H96O26/c1-11-23(2)49(76)84-46-44(73)57(10)25(2
6-18-53(4,5)19-31(63)58(26,46)22-62)12-13-30-55(8)16-15-32(54(6,7)29(55)14-17-
56(30,57)9)81-52-42(83-51-40(71)37(68)34(65)28(21-61)80-51)43(72)59(77,47(85-5
2)48(74)75)45-41(38(69)35(66)27(20-60)79-45)82-50-39(70)36(67)33(64)24(3)78-50
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28+,29-,30+,31-,32-,33-,34+,35-,36+,37-,38-,39+,40+,41+,42+,43+,44-,45+,46+,47
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},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
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software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XUCJRMAULOGUFL-FZZIUYDHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 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 "1220.61898316"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C59H96O26"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1221.4"
},
{
urn {
label "SMILES",
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datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)C(=O)OC1C(C2(C(=CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(
O5)C(=O)O)(C6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)
O)C)C)C9C1(C(CC(C9)(C)C)O)CO)C)O"
},
{
urn {
label "SMILES",
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software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[C@H](C)C(=O)O[C@@H]1[C@@H]([C@@]2(C(=CC[C@H]3[C@]2(CC[C
@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@]([C@H](O5)C(=O)O)([C@H]6[C
@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)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]9[C@@]1([C@H](CC(C9)
(C)C)O)CO)C)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 { 432, 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 "1220.61898316"
}
},
count {
heavy-atom 85,
atom-chiral 32,
atom-chiral-def 32,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}