60192568
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6.6115
6.8186
8.6774
10.3598
8.7596
7.1938
5.0363
8.9856
8.3186
7.6115
8.0598
7.4526
7.9942
9.2846
5.2455
6.1115
4.3795
3.6425
6.1115
4.3795
4.0476
5.2455
8.4185
6.7455
5.7041
2.6144
3.4695
3.4527
5.2616
9.5944
9.3683
2
2.422
3.4614
4.3635
10.7425
10.1337
11.7339
10.5164
12.1166
11.5078
8.4791
7.2671
8.2203
8.6798
6.8537
8.0212
7.3889
9.445
9.8834
9.1241
5.8015
6.6485
9.0362
8.4726
6.3071
6.3071
7.1839
5.2427
6.1182
6.1656
2.3683
2.9362
3.7119
5.802
9.1025
9.9718
10.0863
1.3836
2.0599
2.9233
4.3659
9.2762
9.519
12.1113
10.139
12.7313
11.7451
-0.1781
-1.3371
-4.5418
1.9307
2.5935
-2.3512
-3.516
0.8763
-0.8852
-0.1781
-1.8512
-3.3171
0.7457
-0.6264
-2.5442
-2.0442
-2.0442
-2.7112
-1.0442
-1.0442
-3.619
-0.5442
-3.5759
-4.0242
-4.2603
-2.588
-0.5373
-4.4665
0.4973
0.0829
1.8002
-3.4216
-4.3671
0.5043
1.0251
2.8546
3.6479
2.9851
4.5718
3.909
4.7023
-0.2864
0.3374
-2.45
-1.8512
-3.1566
1.3652
0.8799
-1.2253
-0.466
-0.0276
-1.5811
-1.3542
-3.5219
-2.9583
-3.5858
-4.4626
-4.4626
-4.6743
-4.7218
-3.8462
-2.019
-0.8535
-5.0298
0.8011
-0.2945
-0.409
0.4603
-3.3549
-4.8704
0.8122
1.6451
-4.7023
3.567
2.4932
5.0637
3.9899
5.2751
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
881
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07F38000000000000000000000000000001600000003060C000000000005801F400001E00000800000D3CE19E0632CEF30C1600A80325725C0082882027222008D821BE6CD80E76F2C4B5BB9F732866C611D8E90798D9F39E80000000001200000000000000240000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C33H37N3O5/c1-22-18-36(23(2)20-37)32(38)31-30(27-16-10-11-17-28(27)35(31)4)26-15-9-8-12-24(26)21-40-29(22)19-34(3)33(39)41-25-13-6-5-7-14-25/h5-17,22-23,29,37H,18-21H2,1-4H3/t22-,23-,29+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VZQQNANUZHYWQW-SBZVUBOMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
555.273321
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C33H37N3O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
555.66398
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)C(=O)OC4=CC=CC=C4)C5=CC=CC=C5N2C)C(C)CO
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
84.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
555.273321
41
3
3
0
0
0
0
0
1
1