11970116
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138
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68
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73
157
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100
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255
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157
7.7643
6.9144
4.1223
5.9945
4.2625
6.0022
4.274
2.5381
5.142
7.7381
7.7458
6.0176
8.6099
9.4663
11.2022
11.2099
10.3496
12.074
12.9304
14.6662
14.674
6.8983
6.9144
6.0323
6.0163
6.0323
6.8983
6.5323
6.008
7.7643
5.1223
7.8663
6.9476
5.1142
5.1223
7.883
7.7765
6.965
5.0206
5.1419
5.1142
5.9906
5.0119
6.0163
4.6323
7.475
7.9649
6.0202
5.1304
6.8881
5.1343
6.892
7.7522
4.2702
3.3984
3.4022
2.5304
6.0061
6.874
6.8779
5.1458
6.0138
8.606
9.4701
10.3381
9.4778
10.3419
9.4817
12.0701
12.9342
13.8022
12.9419
13.806
5.1952
5.2786
5.1952
6.0352
6.0352
7.9764
8.3749
4.9177
4.5106
8.4787
8.0663
7.6886
4.5042
4.9007
8.101
8.4922
8.0906
8.311
7.4624
4.816
4.409
5.4519
4.605
4.8319
4.9007
4.5042
6.5294
4.4019
4.7983
6.7549
4.0918
4.3285
5.1728
6.9417
7.7912
8.0083
7.9721
8.5849
7.9578
3.8061
5.4844
5.1271
5.1375
7.512
6.8944
7.4401
6.272
8.2879
8.0643
3.5357
3.3951
3.4055
2.8384
1.9923
2.2225
6.7405
3.7383
2
7.6118
6.8811
4.5348
4.936
6.7515
7.8716
7.7482
5.4819
10.2046
11.0758
8.7434
10.3452
10.002
8.8707
9.2719
11.2123
11.3356
10.352
13.6687
14.5399
12.5452
13.3423
13.8093
13.4661
15.2044
14.6763
4.9684
6.5099
5.4636
-2.431
-2.4377
-4.431
-5.4376
-4.4443
-5.9343
-5.4243
-7.4243
-8.431
-6.921
-4.4176
-5.411
-7.4109
-8.9143
-6.9076
-4.4043
-5.3976
-7.3976
3.4684
2.4268
3.9684
1.8991
4.9684
5.4684
4.4684
0.8141
3.9684
3.4615
1.9062
0.2716
2.4199
5.4752
0.8214
2.9335
-0.8584
0.2642
1.3141
6.5168
-1.431
-0.8659
7.0376
4.6034
-1.7186
-0.8468
8.0376
-2.9343
8.5343
-3.9343
9.5343
8.0309
-4.4377
-2.941
-3.941
-2.4444
-5.431
-5.9276
-6.9276
-6.9343
-7.431
-5.921
-5.4176
-5.9143
-7.4176
-6.9143
-8.4176
-5.9076
-5.4043
-5.9009
-7.4043
-6.9009
4.116
1.4769
4.8208
4.8389
4.0978
3.3857
4.076
4.0468
3.3601
1.8096
2.4931
-0.1448
2.5307
1.8378
0.241
0.9369
2.399
3.2476
3.468
0.8495
0.1628
1.8511
1.6241
0.7772
7.0989
6.406
-1.7379
-0.7551
-1.448
7.4584
4.9072
4.063
4.2997
-2.0348
-2.2519
-1.4024
-1.4668
-0.8397
-0.2269
5.997
8.3497
-2.0843
-4.7843
9.5319
10.1543
7.4952
9.5366
7.7189
8.5667
-4.8655
-2.091
-4.791
-1.9062
-2.1364
-2.9825
-5.0031
-5.7497
-4.1364
-6.3498
-7.7776
-6.829
-7.5177
-7.8531
-6.3488
-8.0443
-8.743
-4.9898
-6.3364
-7.8454
-7.7643
-4.1056
-8.3123
-9.001
-8.0309
-6.3354
-9.5343
-4.9764
-6.3231
-7.8807
-7.8777
-7.7509
-4.0922
-5.7055
-8.0176
5
5
5
6
6
5
5
3
5
5
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
22
23
24
25
26
27
29
33
35
42
44
49
51
54
55
56
58
59
60
62
63
64
65
66
67
69
70
71
73
28
37
74
75
76
2
40
85
3
4
103
115
116
123
124
125
129
132
133
136
137
140
141
142
143
148
150
151
154
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
2010
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
21
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
11
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3E000000000000000000000000000001A20000003468D1224000000068D00000001A00000800000F54B080030208000006008002204200000000002000000008000000081114020021002250000580000F2003C0E0FC0F8000000000000000C00006000030000180000C000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-46-41(36(60)32(56)23(3)67-46)72-45-40(34(58)27(55)19-65-45)71-44-38(62)39(35(59)28(17-53)68-44)70-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23?,24?,25-,26?,27?,28?,29?,30-,31+,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42+,43?,44?,45?,46?,48+,49-,50+,51+,52+/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
YSIYRWMWXXTVRI-SYQPTQDXSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
0.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1044.55051
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C52H84O21
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1045.21076
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1C(C(C(C(O1)OC2CCC3(C4CCC5C6C(CC(OC67CC5(C4(CCC3C2(C)C)C)CO7)C=C(C)C)(C)O)C)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(CO1)O)O)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1C(C(C(C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@H]5[C@H]6[C@@](CC(O[C@@]67C[C@]5([C@@]4(CCC3C2(C)C)C)CO7)C=C(C)C)(C)O)C)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(CO1)O)O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
315
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1044.55051
73
29
9
20
0
0
0
0
1
1