70030054
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14.3547
9.9339
8.5
11.222
9.003
2.5
4
12.82
13.265
9.9523
7
10.9088
5
5.5
5.5
6.5
6.5
4
10.8366
9.5
8
11.1313
8.5
9.9339
10.9088
11.6906
11.6906
10.5418
11.7922
9.881
3.5
11.1313
12.5846
12.5846
13.4907
13.4907
12.0869
10.3983
12.3094
10.6208
10.9273
11.5764
2
11.6075
13.7755
13.4875
4.69
4.9174
5.6077
5.6077
4.9174
7.0826
6.3923
7.0826
6.3923
3.4174
4.1077
9.1701
11.6256
10.5118
7.9174
8.6077
10.3078
9.9901
10.1675
11.6095
10.0638
9.2886
9.6983
12.3847
11.9749
12.5774
12.5774
14.0264
9.8058
10.1663
11.7143
2.5369
1.69
1.4631
11.153
12.0292
12.0619
13.9583
14.368
13.5928
14.092
13.6255
12.8831
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
2.6288
0.8967
2.6288
0.8967
1.7628
-2.1573
0.8967
1.7628
-1.2017
0.8967
-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
3.4948
-5.5345
2.9045
5.5345
2.2997
0.6847
0.2861
3.2394
2.8408
2.8408
0.2861
0.6847
3.2394
1.5507
1.1522
1.4217
-1.576
-1.1785
0.6847
0.2861
2.6213
-2.83
-3.6071
-3.0444
-1.2701
-1.6798
-2.455
-2.6347
-1.8595
-0.7579
2.5513
0.0638
3.4926
5.072
5.5494
3.8048
4.0317
3.1848
-5.9562
-5.989
-5.1128
2.312
3.0872
3.4969
5.3966
6.139
5.6725
5
5
8
8
8
8
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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
1070
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07F3C000400000000000000000000000000000000003C6080000580000000014000001E02000000000F1EE1982632CE83000400880225D258028208002127000888014EEE880F2736C5B39F87302A67E611DAE807DDD1F30E00004120000A40000000824000148000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 2-[1-[2-[(3R,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]acetate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[1-[2-[(3R,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 methyl ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 2-[1-[2-[(3R,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]acetate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 2-[1-[2-[(3R,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]ethanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[1-[2-[(3R,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 methyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C34H43ClN2O9/c1-21(38)45-20-34(2,3)19-37-26-11-10-23(35)17-25(26)31(24-8-7-9-27(42-4)32(24)44-6)46-28(33(37)41)18-29(39)36-14-12-22(13-15-36)16-30(40)43-5/h7-11,17,22,28,31H,12-16,18-20H2,1-6H3/t28-,31-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KSKKMBCVHTXCSD-GRKNLSHJSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
658.265709
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C34H43ClN2O9
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
659.16622
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)OC)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](O[C@@H](C1=O)CC(=O)N3CCC(CC3)CC(=O)OC)C4=C(C(=CC=C4)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
121
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
658.265709
46
2
2
0
0
0
0
0
1
2