444679
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2.5357
7.9288
7.9288
8.875
6.1968
7.0628
7.0628
8.875
5.2868
9.4586
6.1968
7.9288
9.1857
5.2787
4.3599
7.0789
5.2945
6.1808
4.3433
3.412
3.4037
8.5179
10.1642
10.4749
11.4534
11.764
12.1212
12.7425
11.0962
8.0188
9.7148
6.9329
7.4613
6.6643
8.624
9.4124
9.9195
9.9195
5.9847
5.5862
8.5488
7.9288
7.3088
9.3783
4.7681
3.97
7.6193
5.9145
5.2993
4.6745
6.1832
3.946
4.7443
3.2075
2.8004
3.4025
8.9793
8.1038
8.0564
10.5783
10.0608
2
12.0601
12.1781
11.6598
12.5353
12.5827
11.5577
10.6821
10.6347
12.8704
13.3492
12.6147
-3.6598
-0.6074
-1.6074
-0.3027
-1.6074
-0.1074
-2.1074
-1.9122
-2.1143
-1.1074
-0.6074
0.3926
0.6478
-3.1559
-1.5502
-3.1489
-1.1143
-3.6767
-3.7056
-2.0781
-3.1631
1.3921
0.854
1.8046
2.0108
2.9613
1.2665
3.1675
3.7056
-2.4527
-0.1708
-1.1824
0.3675
0.3675
-2.4791
-2.2214
-1.5222
-0.6927
-0.0248
-0.7151
0.3926
1.0126
0.3926
1.2371
-1.0835
-1.0682
-3.4527
-1.1191
-0.4943
-1.1095
-4.2967
-4.1816
-4.1785
-1.4929
-2.1795
-3.7831
1.8062
1.8536
0.9781
0.3926
2.266
-3.3477
2.1386
2.4998
0.8524
0.805
1.6805
4.1197
4.1671
3.2915
2.5608
3.2954
3.7742
5
6
6
6
5
6
5
5
2
3
4
5
9
13
21
25
12
30
31
32
17
22
1
27
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
712
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
1
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
00000371F0782000000000000000000000000000000180000000306080000000000060800000001A00000800000F14A0800202000000020080022042000000000020000008080000000808100200010000400004C00008800380C0F00F8000000000000000C000040000200001000008000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
DNVPQKQSNYMLRS-APGDWVJJSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
7.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
396.339216
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C28H44O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
396.64836
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
20.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
396.339216
29
8
8
0
1
1
0
0
1
1