70253599
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14.1647
9.7439
8.31
11.032
8.813
2.31
3.81
12.63
13.075
9.7623
6.81
10.7188
4.81
5.31
5.31
6.31
6.31
3.81
10.6466
9.31
10.9413
8.31
7.81
9.7439
10.7188
11.5006
11.5006
10.3518
11.6022
9.691
3.31
10.9413
12.3946
12.3946
13.3007
13.3007
11.8969
10.2083
12.1194
10.4308
10.7373
11.3864
11.4175
13.5855
13.2975
4.5
4.7274
5.4177
4.7274
5.4177
6.2023
6.8926
6.8926
6.2023
3.2274
3.9177
8.9801
11.4356
10.3218
7.7274
8.4177
10.1178
9.8001
9.9775
11.4195
12.1947
11.7849
9.8738
9.0986
9.5083
12.3874
12.3874
13.8364
9.6158
2
9.9763
11.5243
10.963
11.8392
11.8719
13.7683
14.178
13.4028
13.902
13.4355
12.6931
1.9209
1.7977
2.6288
-3.8459
-0.3696
2.6288
3.4948
2.6097
4.5596
-5.024
1.7628
-0.2268
1.7628
0.8967
2.6288
2.6288
0.8967
1.7628
-2.1573
0.8967
-1.2017
0.8967
1.7628
-0.0042
2.0202
0.3967
1.3967
-3.1128
-2.452
-1.8625
2.6288
2.9951
-0.1379
1.9314
0.3759
1.4175
3.2899
3.6753
4.2648
4.6502
-4.8015
4.945
-5.5345
2.9045
5.5345
2.2997
0.6847
3.2394
2.8408
0.2861
0.2861
0.6847
2.8408
3.2394
1.5507
1.1522
1.4217
-1.576
-1.1785
0.6847
0.2861
2.6213
-2.83
-3.6071
-3.0444
-2.6347
-1.8595
-1.2701
-1.6798
-2.455
-0.7579
2.5513
0.0638
3.4926
3.1657
5.072
5.5494
-5.9562
-5.989
-5.1128
2.312
3.0872
3.4969
5.3966
6.139
5.6725
3
5
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1050
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07F3C000400000000000000000000000000000000003C6080000580000000014000001E02000800000F1EE1982632CE83000600880225D258028208002127000888014EEE880F2736C5B39F87702A67E611DAE807DDD1F30E00004120000A40000000824000148000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[1-[2-[(5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[1-[2-[(5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinyl]acetic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[1-[2-[(5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[1-[2-[(5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidin-4-yl]ethanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[1-[2-[(5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27?,30-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
CMLUGNQVANVZHY-DINWUYGQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
644.250059
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C33H41ClN2O9
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
645.13964
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
132
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
644.250059
45
2
1
1
0
0
0
0
1
2