226017
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5.7364
8.7474
9.7998
10.0054
2
9.2982
6.4739
7.3399
6.6831
5.6079
8.077
5.6079
7.6718
7.3399
6.4739
4.714
4.714
8.206
3.8079
3.8079
8.9898
4.739
5.5838
3.8079
2.8641
9.0926
2.8641
10.1082
11.0211
6.5079
5.6144
6.344
7.5431
8.2614
7.9505
7.552
6.8724
6.0754
4.3203
5.1185
8.516
8.7429
7.896
3.197
3.5988
5.3473
4.9615
9.3536
5.8896
6.1231
5.278
4.2125
3.4142
2.3284
8.4742
8.9416
10.7679
11.5871
11.2742
-0.7256
0.5165
-0.0474
-2.0368
3.586
-3.6179
-0.0584
0.4416
-1.0302
0.4416
-0.2255
1.4416
-1.1333
1.4416
1.9416
1.9763
-0.0931
0.9416
0.4208
1.4624
-0.6338
3.061
2.4696
3.6179
1.9977
-1.6285
3.0827
-3.0315
-3.4398
-1.862
-0.4084
1.0166
-1.7398
-1.325
1.334
2.0242
2.4166
2.4166
-0.5721
-0.5628
0.4047
1.2516
1.4786
0.5269
-0.1629
2.9408
3.6397
0.3866
1.9303
2.7754
3.0089
4.0877
4.0969
1.6856
-1.5842
-2.2298
-4.0058
-3.693
-2.8739
6
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16
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23
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
846
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0783800000000000000000000001200000180000000346081000000000060D00000001A00000800000F54A080020208000006008802A0D20802000000200000000801400048000012000104024000058000080103CAECFCCF8000000000000000800006000030000184000C000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C23H30O6/c1-13(24)28-12-18(26)22(27)11-19-23(29-19)17-5-4-14-10-15(25)6-8-20(14,2)16(17)7-9-21(22,23)3/h10,16-17,19,27H,4-9,11-12H2,1-3H3/t16-,17+,19+,20-,21+,22-,23-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
QOAKSOGRQYFKHP-NCZDBSHJSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
402.204239
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C23H30O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
402.4807
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=O)OCC(=O)C1(CC2C3(C1(CCC4C3CCC5=CC(=O)CCC45C)C)O2)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=O)OCC(=O)[C@]1(C[C@@H]2[C@@]3([C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O2)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
93.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
402.204239
29
7
7
0
0
0
0
0
1
10