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5.3058
7.6733
6.2839
9.6437
6.026
5.6659
5.3569
5.717
4.8601
4.3628
6.644
4.0564
6.3861
4.7388
7.0041
7.3132
5.9749
6.0771
4.4298
5.0989
3.6812
3.0472
6.9506
8.3352
2.6669
2.3478
7.9678
8.6648
2
5.6148
4.9456
9.9564
5.0101
6.3234
4.4446
5.2741
6.7678
6.9335
4.1249
4.7172
6.691
6.0987
4.0481
3.8824
5.3312
4.5732
3.8791
2.863
6.5304
8.7447
1.742
8.1571
2.462
1.5865
1.538
5.9965
6.1622
4.4849
4.5308
5.4064
9.3675
10.1502
10.5453
-2.2737
1.65
-2.4816
-1.4374
1.1147
-0.5795
0.3716
2.0658
-1.1617
0.369
-0.7874
-0.5767
2.8089
2.2737
0.9068
-0.0443
-1.5305
3.76
3.2247
3.9679
1.1485
-0.8084
-1.7829
-0.2451
0.9401
-0.0449
-2.0073
-1.2332
1.6853
-3.2247
-3.9679
-2.3872
1.1476
1.9369
-1.6218
-1.6233
2.3204
3.1
2.1874
1.6541
3.8463
4.3796
3.7133
2.9337
4.5427
4.2964
1.7361
-1.4004
-2.2388
0.2204
-0.1767
-2.5977
2.0988
2.1473
1.2718
-3.7133
-2.9337
-3.553
-4.4286
-4.3828
-2.5811
-2.9761
-2.1934
6
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0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
718
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07A38000000000000000000000000000001800000003C60C1000000000078B14000001E00000000000E2CE19806320E83000400880221D218008208002420000888010E0CC80C263A84B51B86312866C61188A987BADFF29FE000030000100000C000060000200001200009000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl (6aR,11aS)-6-cyclohexyl-3-methoxy-8-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(6aR,11aS)-6-cyclohexyl-3-methoxy-8-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl (6aR,11aS)-6-cyclohexyl-3-methoxy-8-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl (6aR,11aS)-6-cyclohexyl-3-methoxy-8-methyl-5-oxidanylidene-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(6aR,11aS)-6-cyclohexyl-5-keto-3-methoxy-8-methyl-6a,11-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C27H31NO4/c1-4-32-26(30)27-16-18-11-10-17(2)14-21(18)24(27)28(19-8-6-5-7-9-19)25(29)22-15-20(31-3)12-13-23(22)27/h10-15,19,24H,4-9,16H2,1-3H3/t24-,27+/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
NHXPQRRVWUTAQQ-SQHAQQRYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
433.225308
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C27H31NO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
433.53934
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)C12CC3=C(C1N(C(=O)C4=C2C=CC(=C4)OC)C5CCCCC5)C=C(C=C3)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=C2C=CC(=C4)OC)C5CCCCC5)C=C(C=C3)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
55.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
433.225308
32
2
2
0
0
0
0
0
1
1