9549167
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35
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49
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14
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11
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49
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1
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50
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20
23
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1
15
3
18
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16
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19
24
52
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1
17
12
21
25
53
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1
18
4
21
15
27
2
1
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6
16
20
26
1
1
20
7
19
14
54
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1
21
5
18
17
55
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1
22
2
3
4
29
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1
38
35
77
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1
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40
80
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2
1
1
5
255
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86
6.7281
6.3861
5.5
5.606
7.5337
9.5633
9.1512
7.9755
10.8455
9.2604
7.3164
8.2173
7.0938
7.7173
6.4468
9.1183
8.3112
6.5166
9.3408
8.7173
7.4551
4.9932
8.3408
9.973
9.2171
10.3311
6.5836
10.721
3.9955
5.7531
6.6507
11.696
3.4386
3.5547
8.4363
2.4408
2.5569
8.5149
2
9.4175
9.4961
10.3987
10.4773
9.6532
11.3799
9.7318
11.4585
10.6344
7.9809
6.2816
5.7904
9.0813
8.3635
9.3334
6.9435
8.7511
8.8699
10.0296
8.9546
9.7788
9.4796
10.1558
8.802
5.4078
5.2382
6.0984
7.3624
6.1358
7.2072
11.558
12.3004
11.8339
3.7119
3.9
2.0955
2.2836
8.004
1.3814
9.9284
8.9852
10.9096
9.0936
11.8908
9.2209
12.0181
10.6831
4.7939
3.005
2.5205
0.944
-0.1738
4.8376
5.5455
6.3572
4.8068
-0.0377
2.8877
2.4538
3.8627
4.6445
2.3143
2.8877
1.4165
1.275
3.8627
4.6445
0.8231
1.6946
5.4263
2.3801
0.993
3.9492
0.2773
3.0348
1.6276
-0.2797
-0.7205
2.8123
2.4582
0.73
-0.6042
2.3911
0.663
-1.6012
1.4935
-2.0316
-3.0285
-3.4589
-4.4558
-5.0223
-4.8862
-6.0192
-5.8831
-6.4496
3.4177
3.612
2.8543
2.0385
0.7987
4.7139
0.4728
4.9615
5.7496
1.7627
0.4313
0.7305
1.5547
5.0203
6.0577
0.2353
-0.625
-0.7946
6.4496
-1.0658
-0.9938
2.2078
2.6743
3.4167
3.0147
0.2151
2.9061
0.1065
-1.9524
1.452
-1.6803
-3.3797
-3.1076
-4.7554
-4.535
-6.3704
-6.15
-7.0677
3
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5
5
5
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6
5
5
5
5
3
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43
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2
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23
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25
27
6
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29
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48
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1470
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C3C000000000000000000000012000001220000003460C1000688120000814000001A00000800000D54A098023208800006008802A0D208020200002000000888014008C8193636803118A2700025E0010FA987CAECFCCE8000000000000000C200061000308000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28?,30-,31+,32-,33-,34+,35-,36+,37+,38?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
DLEDLHFNQDHEOJ-WNRHQEOASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
654.246497
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C38H38O10
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
654.70232
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C=CC=CC8=CC=CC=C8
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@@H]1[C@H]([C@]2([C@H]3C4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
144
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
654.246497
48
12
10
2
2
2
0
0
1
3