50990021
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2.5357
13.0532
7.9288
7.9288
7.0628
6.1968
8.875
7.0628
5.2868
8.875
6.1968
9.4586
7.0789
9.1857
7.9288
5.2787
4.3599
6.1808
5.2945
4.3433
3.412
10.1642
3.4037
8.5179
10.4749
11.4534
11.764
12.7425
11.0962
8.0188
7.8022
6.9329
9.4875
7.4613
6.6643
8.624
9.4124
5.9847
5.5862
9.9195
9.9195
7.2969
7.688
9.3783
8.5488
7.9288
7.3088
4.7681
3.97
6.1832
5.9145
5.2993
4.6745
3.946
4.7443
3.2075
2.8004
10.1848
10.778
3.4025
8.9793
8.1038
8.0564
10.4543
9.8611
2
11.4739
12.0672
11.9567
12.7631
13.3564
11.5577
10.6821
10.6347
13.6599
-3.9299
3.8479
-0.8776
-1.8776
-2.3776
-1.8776
-0.5728
-0.3776
-2.3844
-2.1823
-0.8776
-1.3776
-3.4191
0.3777
0.1224
-3.426
-1.8203
-3.9468
-1.3844
-3.9758
-2.3483
0.5839
-3.4332
1.122
1.5344
1.7406
2.6912
2.8974
3.4354
-2.7228
-2.7969
-1.4526
-0.4767
0.0974
0.0974
-2.7492
-2.4915
-0.295
-0.9852
-1.7923
-0.9628
-3.9995
-3.3036
0.967
0.1224
0.7424
0.1224
-1.3537
-1.3383
-4.5668
-1.3892
-0.7645
-1.3797
-4.4517
-4.4486
-1.763
-2.4497
-0.0358
0.4965
-4.0532
1.536
1.5834
0.7079
2.1541
1.6218
-3.6178
1.121
1.6533
3.2805
2.2777
2.81
3.8495
3.8969
3.0214
3.9758
5
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29
0
Compound
Canonicalized
5
2010.09.21
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
612
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F0783000000000000000000000000000000180000000306080000000000060800000001A00000800000F14A0800202000000020080022042000000000020000000080000000800100200010000400004C00008000380C0F00F8000000000000000C000040000200001000008000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S,8S,9S,10R,13R,14S)-17-[(1R,5R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S,8S,9S,10R,13R,14S)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S,8S,9S,10R,13R,14S)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S,8S,9S,10R,13R,14S)-17-[(1R,5R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,22+,23?,24+,25+,26+,27-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
FYHRJWMENCALJY-LSBVAVIBSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
7.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
402.349781
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C27H46O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
402.65294
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@H](CCC[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
40.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
402.349781
29
9
8
1
0
0
0
0
1
1