60193731
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6.6115
6.8186
8.6774
7.1938
8.9856
5.0363
8.3186
7.6115
8.0598
7.9942
7.4526
9.2846
5.2455
6.1115
4.3795
6.1115
4.3795
3.6425
5.2455
4.0476
8.4185
6.7455
9.3683
9.5944
5.7041
3.4695
2.6144
5.2616
3.4527
10.3598
3.4614
2
4.3635
2.422
10.7425
10.9685
11.7339
11.96
12.3427
13.3341
13.9429
13.7168
14.9343
14.7082
15.317
8.4791
7.2671
8.2203
8.6798
8.0212
7.3889
6.8537
9.445
9.8834
9.1241
5.8015
6.6485
9.0362
8.4726
6.3071
6.3071
7.1839
9.3954
8.763
9.1025
9.9718
10.0863
5.2427
6.1182
6.1656
2.9362
2.3683
5.802
3.7119
2.9233
1.3836
4.3659
2.0599
9.2762
10.365
10.7313
11.9712
12.3374
13.7056
13.3394
15.3118
14.9455
15.9317
0.4847
-0.6742
-3.879
-1.6883
1.5391
-2.8532
-0.2224
0.4847
-1.1883
1.4086
-2.6543
0.0364
-1.8813
-1.3813
-1.3813
-0.3813
-0.3813
-2.0484
0.1187
-2.9562
-2.9131
-3.3614
2.463
0.7457
-3.5975
0.1255
-1.9252
1.1602
-3.8037
2.5935
1.1671
-2.7587
1.6879
-3.7043
3.5174
1.8002
3.6479
1.9307
2.8546
2.9851
2.1917
3.909
2.3222
4.0395
3.2461
0.3765
1.0002
-1.7872
-1.1883
2.028
1.5428
-2.4938
-0.5625
0.1969
0.6353
-0.9183
-0.6913
-2.859
-2.2955
-2.923
-3.7998
-3.7998
3.0824
2.5972
0.3683
0.2539
1.1232
-4.0115
-4.0589
-3.1834
-0.1907
-1.3562
1.4639
-4.3669
1.475
-2.6921
2.3079
-4.2076
-4.0395
4.0093
1.2273
4.2207
1.4388
1.6189
4.4008
1.8304
4.6123
3.3271
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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
933
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07F30000000000000000000000000000001600000003060C180000000005801F400001E00000800000D3CE19E0632C0F30C1600A8032572540082802027022008D821B86CD80A76F2C0B5B997710866C601D8E90798D9F39EC0000000001200008000000000240000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C39H43N3O3/c1-27-22-42(28(2)25-43)39(44)38-37(34-16-10-11-17-35(34)41(38)4)33-15-9-8-14-32(33)26-45-36(27)24-40(3)23-29-18-20-31(21-19-29)30-12-6-5-7-13-30/h5-21,27-28,36,43H,22-26H2,1-4H3/t27-,28-,36+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
LYMUYLCMDRKWKZ-KAUPTSPVSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
6.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
601.330442
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C39H43N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
601.77702
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=CC=C6N2C)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)CC4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=CC=C6N2C)[C@@H](C)CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
57.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
601.330442
45
3
3
0
0
0
0
0
1
1