5459783
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6.7168
2.6346
4.3664
5.1708
4.2699
3.5848
4.0566
5.0349
5.064
6.0718
3.5267
5.6708
4.0474
2.5503
4.6708
6.2943
3.1102
2.4915
2
5.7565
4.3838
3.5092
7.2693
3.5041
4.5408
4.8558
4.6562
4.494
6.2098
6.6918
5.86
3.6608
3.4888
2.6835
1.9765
4.8088
4.1123
3.6559
2.8159
2.5644
1.9034
2.5845
1.539
1.5127
5.6084
4.0645
4.9153
4.7032
7.691
7.452
2.6237
-0.7181
-2.8554
-2.8857
0.6802
1.1141
0.3938
-0.4812
-0.3045
1.857
1.1141
-1.3708
2.8708
2.089
0.4398
2.8708
2.089
1.274
-1.3487
-0.4373
-0.9968
-1.8858
-2.3706
2.3115
1.4829
-1.1798
-0.8981
2.324
1.6132
0.5096
1.1141
3.6995
2.5738
1.82
1.0454
0.6746
3.4753
3.1399
1.5682
1.8197
0.9797
-1.5452
-1.9617
-0.0227
-0.8206
-1.5989
-2.4173
-2.2052
-1.3544
1.857
2.904
-3.4753
6
5
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
596
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783000000000000000000000000000000183000000306000000600000060C00000001A00000800000F00A08002020800000200880208D2880000000020000000000100000800001200010000400004800000000188CEF08F80000000000000008000040000200001000008000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ZCTUNYRXJKLWPY-LLCOKINKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
316.203845
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H28O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
316.43452
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC12CCCC(C1C(C34C2CCC(C3)C(=C)C4)C=O)(C)C(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
54.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
316.203845
23
7
7
0
0
0
0
0
1
2