16219150
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5
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17
3
1
6
5
7
12
36
3
1
7
6
8
15
37
3
1
8
7
11
13
38
3
1
9
5
14
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39
3
1
11
8
18
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21
3
1
16
9
24
26
50
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1
25
1
22
23
66
3
1
1
5
255
1
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3
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5
6
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6.8663
6.0061
2.5381
3.3984
12.2594
12.2594
11.3934
10.5273
13.2056
11.3934
9.6173
13.2056
10.5273
13.7892
11.4094
13.5163
12.2594
9.6093
8.6905
10.5114
9.625
8.6739
7.7426
14.4948
7.7342
12.8484
14.8054
15.7839
16.0946
6.0022
17.0731
15.4268
5.1343
4.2702
3.4022
12.3493
12.1327
11.2634
14.0453
11.7919
10.9948
12.9546
13.743
10.3153
9.9168
14.2501
14.2501
11.6274
12.0186
12.9096
12.8794
12.2594
11.6394
9.0987
8.3006
10.5138
10.245
9.6298
9.005
8.2766
9.0748
7.538
7.131
14.5153
15.1086
7.0006
13.3099
12.4344
12.387
14.7849
14.1916
15.8045
16.3978
16.2872
15.8882
15.0127
14.9653
17.201
17.6798
16.9452
4.7339
5.531
4.6705
3.8735
2
-3.1894
-1.686
-2.6727
-4.176
-0.137
-1.137
-1.637
-1.137
0.1677
0.363
-1.6439
-1.4418
-0.137
-0.637
-2.6785
1.1182
0.863
-2.6855
-1.0798
-3.2063
-0.6439
-3.2352
-1.6077
1.3244
-2.6927
1.8625
2.275
2.4812
3.4317
-2.686
3.6379
4.176
-3.1827
-2.6794
-3.176
-1.9823
-2.0563
-0.712
0.2996
0.8379
0.8379
-2.0087
-1.751
0.4456
-0.2447
-1.0518
-0.2223
-3.2589
-2.563
0.9904
0.863
1.483
0.863
-0.6131
-0.5978
-3.8263
-0.6487
-0.0239
-0.6391
-3.7112
-3.7081
-1.0225
-1.7091
0.7048
1.2371
-2.2635
2.2766
2.324
1.4485
2.8946
2.3623
1.8615
2.3938
4.021
4.5901
4.6375
3.7619
3.0312
3.7658
4.2446
-3.6561
-3.6592
-2.2059
-2.2029
-2.9806
3
3
3
3
3
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6
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25
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66
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
815
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F0783800000000000000000000000000000180000000306080000000000060800000001A00000800000F14A08002020800000600880220D2080000000020000000080100000800001200010002400004C000080003C3C0F00F8000000000000000C000040000200001000008000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[[17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[[17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-keto-butyric acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23?,24?,25?,26?,27?,30?,31?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
WLNARFZDISHUGS-NGYQJTCRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
8.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
486.37091
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C31H50O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
486.7263
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@H](CCCC(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
63.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
486.37091
35
8
1
7
0
0
0
0
1
1