10010956
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
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
16
16
17
17
18
18
18
18
19
19
19
20
20
20
21
21
21
22
22
22
23
23
23
24
24
25
25
26
26
26
27
27
28
28
28
29
29
29
30
30
30
31
32
32
33
33
33
34
34
35
35
35
36
36
36
37
37
37
38
39
39
39
40
40
40
41
41
41
42
42
42
43
43
44
44
45
45
45
46
46
47
47
48
48
48
49
50
50
51
51
52
52
53
53
54
54
55
56
56
56
57
58
58
59
59
59
60
61
61
61
62
62
62
63
63
63
24
31
31
42
34
44
38
104
44
48
46
50
47
51
49
55
50
56
51
59
52
122
53
130
54
131
57
132
55
58
136
60
137
19
21
26
33
20
25
64
22
30
65
24
28
66
23
27
67
29
34
36
25
68
69
70
27
71
72
73
74
31
39
75
32
35
76
32
77
78
40
79
80
81
82
83
37
84
38
85
86
87
88
89
38
90
91
92
93
94
95
41
96
97
43
98
99
43
100
101
45
102
46
103
105
106
107
47
108
49
109
49
110
111
112
52
113
53
114
54
115
58
116
57
117
61
57
62
118
119
60
120
60
63
121
123
124
125
126
127
128
129
133
134
135
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
18
19
21
26
33
1
1
19
18
20
25
64
3
1
20
19
22
30
65
3
1
21
18
24
28
66
3
1
22
20
23
27
67
3
1
23
22
34
29
36
2
1
24
1
21
25
68
3
1
28
21
31
39
75
1
1
29
23
32
35
76
1
1
31
1
2
28
40
1
1
34
3
23
37
84
1
1
38
4
37
35
92
2
1
43
41
45
42
102
2
1
44
3
5
46
103
3
1
46
6
44
47
108
1
1
47
7
49
46
109
2
1
49
8
48
47
112
2
1
50
6
52
9
113
2
1
51
7
53
10
114
2
1
52
11
50
54
115
1
1
53
12
51
58
116
1
1
54
13
52
57
117
1
1
56
9
62
57
118
2
1
57
14
56
54
119
2
1
58
16
53
60
120
1
1
59
10
63
60
121
2
1
60
17
59
58
123
2
1
1
5
255
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
5.729
4.0637
9.0372
12.1363
7.4214
8.3171
6.3412
5.0854
9.6651
4.7253
9.5729
5.621
11.5489
12.269
3.4695
3.6451
2.3893
6.7964
7.6624
8.5284
6.0594
8.5284
9.4224
6.4645
7.4532
6.7964
7.6624
5.077
10.3285
9.4224
4.8732
10.3285
5.9304
9.3973
11.2722
8.5525
10.3285
11.2722
4.4059
4.7695
3.8563
3.1505
3.0468
8.0493
2.1336
7.6892
6.7013
6.4334
6.0733
9.3051
5.3532
9.933
4.9931
10.9209
4.4574
10.6531
11.281
4.0052
3.7373
3.3773
4.8175
11.0132
3.1094
8.3494
8.5219
5.7113
8.5219
6.8092
7.4523
8.0697
6.5843
6.1858
8.061
7.2639
4.4784
11.0629
9.0178
9.816
10.5375
10.9393
6.2404
5.3934
5.6204
8.7891
11.4813
11.8831
8.8584
8.0132
8.2467
10.7221
9.9239
11.8098
4.8656
3.9898
3.9462
4.92
5.388
3.4107
4.2035
3
2.532
2.9825
8.583
12.6745
1.8809
1.5674
2.3863
7.466
7.0906
5.825
6.4453
5.8501
8.9158
5.7425
9.3204
4.7699
10.6977
10.2638
11.6703
4.3945
3.9606
9.9622
3.154
4.2391
5.0407
5.3959
10.4348
11.2364
11.5916
5.3978
12.1614
12.6583
2.6269
2.7201
3.592
3.0325
2
-4.7492
-3.6681
1.0379
0.63
0.4143
2.9037
3.213
1.6565
1.8162
2.5894
4.4603
5.0789
4.151
2.2852
1.0328
5.3881
3.8316
-2.5144
-3.0144
-2.5144
-3.1815
-1.5144
-0.9797
-4.0893
-3.9862
-1.5144
-1.0144
-3.2882
-1.4936
-3.0491
-4.2551
-2.5352
-2.0144
0.105
-0.9584
-0.4864
0.6619
0.1266
-2.5468
-5.2498
-5.6573
-4.0756
-5.0702
1.1926
-5.4777
2.1254
2.2802
0.5689
1.5019
2.7491
3.3677
3.5274
4.3006
3.3728
0.8782
1.6615
2.4398
4.4553
2.7441
3.677
-0.0548
0.7286
1.9658
-3.5149
-3.3644
-2.406
-0.6644
-4.8662
-4.6062
-4.0523
-0.9318
-1.6221
-0.5395
-0.5395
-3.45
-1.9214
-3.5189
-3.5281
-3.1189
-2.4291
-1.4775
-1.7044
-2.5513
-0.0156
-1.542
-0.8523
0.0529
-0.1806
-1.0258
1.1409
1.1317
-0.1823
-2.1307
-2.0871
-2.9628
-5.8512
-5.206
-6.0884
-6.171
-3.4741
-4.1194
-5.6869
1.8541
0.322
-4.9115
-5.7304
-6.0439
2.7039
2.7627
0.4495
-0.051
2.0803
2.2666
3.8503
3.6233
4.879
3.9512
1.179
2.9224
4.9378
2.1656
4.9429
4.2554
-0.278
-0.6332
0.1685
0.5054
0.1502
0.9518
5.6573
4.0552
2.7677
2.3551
1.4832
1.5764
5.484
3.3491
6
3
3
3
3
6
3
5
5
5
6
6
5
3
5
6
6
5
6
6
5
6
6
5
5
5
6
18
19
20
21
22
23
24
28
29
31
34
38
43
44
46
47
49
50
51
52
53
54
56
57
58
59
60
33
64
65
66
67
36
68
39
76
1
3
4
45
103
6
7
8
6
7
11
12
13
62
14
16
63
17
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1640
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
17
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3E000000000000000000000000000001A20000003468D1220000120060C00000001A00000800000F14B08003020800000600080000900800000000000000000000000000111002000000224000050000070001C0E0FC0F8000000000000000C00006100030000180000C000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C46H74O17/c1-19-10-13-46(56-17-19)20(2)32-29(63-46)16-28-26-9-8-24-14-25(48)15-31(45(24,7)27(26)11-12-44(28,32)6)60-43-40(62-42-38(54)36(52)34(50)22(4)58-42)39(30(18-55-43)59-23(5)47)61-41-37(53)35(51)33(49)21(3)57-41/h19-22,24-43,48-54H,8-18H2,1-7H3/t19-,20+,21+,22+,24+,25-,26?,27?,28?,29?,30+,31-,32?,33+,34+,35-,36-,37-,38-,39+,40-,41+,42+,43?,44+,45+,46-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PUXLXCGFLAWTHU-SEGQWYETSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
898.492601
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C46H74O17
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
899.06956
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)OC7C(C(C(CO7)OC(=O)C)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C[C@@H]1CC[C@@]2([C@H](C3C(O2)CC4[C@@]3(CCC5C4CC[C@@H]6[C@@]5([C@@H](C[C@@H](C6)O)OC7[C@@H]([C@H]([C@H](CO7)OC(=O)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
242
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
898.492601
63
27
21
6
0
0
0
0
1
1