3560780
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11.2152
6.4396
9.5989
8.7833
5.699
4.35
2.212
7.9251
6.4185
8.2152
7.3917
7.0173
7.0173
7.8833
6.1513
7.8833
7.0334
6.1513
6.1353
7.2265
5.2332
5.2413
8.6204
6.6753
7.8064
5.1665
6.361
7.3181
5.6906
7.8984
4.5236
8.7152
4.8245
7.4051
6.9761
5.3485
3.5389
3.8396
9.7152
8.2152
5.9912
3.1969
7.9117
10.2152
8.7152
3.4104
9.7152
7.4184
7.5566
8.4501
6.0436
8.0954
8.4939
7.5972
5.6356
4.6232
5.0197
4.708
7.9287
5.292
8.3764
8.3702
5.223
6.9271
6.9332
7.3746
4.7379
3.1404
3.6276
10.0252
7.5952
5.7792
8.3897
8.3836
8.4052
3.1982
2.8278
3.6224
10.0252
2
7.6192
5.7428
4.5247
2.8967
-0.5808
-2.3934
0.8587
3.1305
-6.0695
-5.2151
4.0107
-1.7434
2.9359
0.9359
2.4359
2.4359
1.4359
-0.1056
1.4359
-0.6334
3.9077
-0.1126
0.929
3.103
3.8756
-0.7946
2.6095
-1.644
4.6416
4.0493
-2.6055
1.8436
4.8768
3.5492
-3.4754
5.5813
4.9889
2.0171
3.7229
4.8768
5.7428
5.7549
2.9568
-4.3375
5.7428
6.6088
0.5166
6.6088
-5.2074
0.63
2.1844
3.0464
0.8533
1.5435
0.1523
-1.0004
-0.0018
-0.6946
1.2452
4.5339
3.5743
-3.0004
-2.2033
4.0242
-3.0805
-3.8775
6.0562
5.0965
1.5422
4.3055
4.3398
5.7428
6.3376
-4.7324
-3.9353
7.1458
1.0992
0.3045
-0.066
7.1458
3.7131
-6.6088
3
3
3
3
3
3
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1360
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07F3C00040000000000000000000000000162C000003060C1820000000058815000001E02000800000F0EC1982632CE83000600880225D258008208002127000888010E6E880C2732C7B79B84702865C635C8F807BDFCFECFA000000802080000C000041004300000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[8-(3-chlorophenyl)-6-(4-hydroxy-2-methoxy-phenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[8-(3-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[8-(3-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[8-(3-chlorophenyl)-6-(2-methoxy-4-oxidanyl-phenyl)-1,3,7,9-tetrakis(oxidanylidene)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[8-(3-chlorophenyl)-6-(4-hydroxy-2-methoxy-phenyl)-1,3,7,9-tetraketo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindol[5,6-e]isoindol-2-yl]butyric acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C37H33ClN2O8/c1-48-29-18-23(41)12-13-25(29)32-24-14-15-26-31(35(46)39(33(26)44)16-6-11-30(42)43)27(24)19-28-34(45)40(22-10-5-9-21(38)17-22)36(47)37(28,32)20-7-3-2-4-8-20/h2-5,7-10,12-14,17-18,26-28,31-32,41H,6,11,15-16,19H2,1H3,(H,42,43)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
WSLGDEFDFZAMJY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
668.192544
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C37H33ClN2O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
669.11952
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=C(C=CC(=C1)O)C2C3=CCC4C(C3CC5C2(C(=O)N(C5=O)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)CCCC(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=C(C=CC(=C1)O)C2C3=CCC4C(C3CC5C2(C(=O)N(C5=O)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)CCCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
142
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
668.192544
48
6
0
6
0
0
0
0
1
24