440707
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8.0319
9.0465
10.8722
2
7.3931
7.3931
6.5271
5.661
8.3393
4.751
6.5271
5.661
8.3393
8.9229
6.5431
7.3931
4.743
5.6451
3.8242
4.7587
9.1493
2.8763
3.8076
2.868
10.0622
7.483
7.2664
6.3972
6.9256
6.1285
5.449
5.0504
8.0883
8.8767
9.3838
9.3838
6.7612
7.1523
8.0131
7.3931
6.7731
5.2478
6.046
4.2324
3.4343
5.3787
4.7635
4.1388
8.4476
2.6718
2.2647
3.81
9.7146
10.5074
11.4382
1.8625
2.492
1.6754
-2.4462
0.6062
-0.3938
-0.8938
-0.3938
0.9109
-0.9007
1.1062
0.6062
-0.6986
0.1062
-1.9353
1.6062
-1.9423
-2.4631
-0.3366
0.0993
1.4973
-0.8645
-2.492
-1.9495
1.089
-1.239
-1.3131
0.0312
1.5811
1.5811
1.1888
0.4985
-1.2655
-1.0078
-0.3086
0.5209
-2.5157
-1.8198
1.6062
2.2262
1.6062
-2.939
-2.936
0.1301
0.1455
0.0945
0.7193
0.1041
2.3225
-0.2792
-0.9659
-3.112
0.5756
0.6575
1.4222
5
6
5
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6
5
5
6
7
8
9
10
16
26
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1
20
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
652
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0783800000000000000000000000000000180000000306080000000000060C00000001A00000800000F44A080020200000002008802A052000200000020000000080140004800101200010000400005800008010388C8F08F8000000000000000800004000020000180000C000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(8R,9S,10R,13S,14S,17R)-17-glycoloyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
WHBHBVVOGNECLV-OBQKJFGGSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
346.214409
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H30O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
346.4605
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
74.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
346.214409
25
6
6
0
0
0
0
0
1
15