60193878
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6.6115
6.8186
8.6774
13.3341
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
10.9685
10.7425
11.96
11.7339
12.3427
13.7168
14.7082
13.108
15.0909
13.4907
14.4822
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
10.7313
10.365
12.3374
11.9712
15.0857
12.4933
15.7056
13.1133
14.7194
-0.3739
-1.5328
-4.7376
2.1265
-2.547
0.6805
-3.7118
-1.081
-0.3739
-2.047
0.55
-3.5129
-0.8222
-2.74
-2.24
-2.24
-1.24
-1.24
-2.907
-0.74
-3.8148
-3.7717
-4.22
1.6044
-0.1129
-4.4561
-0.7331
-2.7838
0.3016
-4.6623
1.7349
0.3085
-3.6174
0.8293
-4.5629
0.9415
2.6588
1.0721
2.7893
1.9959
3.0503
3.1809
3.8437
4.1048
4.7676
4.8981
-0.4822
0.1416
-2.6458
-2.047
1.1694
0.6841
-3.3524
-1.4211
-0.6617
-0.2233
-1.7769
-1.55
-3.7177
-3.1541
-3.7816
-4.6584
-4.6584
2.2238
1.7386
-0.4903
-0.6048
0.2646
-4.8701
-4.9175
-4.042
-1.0493
-2.2148
0.6053
-5.2256
0.6164
-3.5507
1.4493
-5.0662
-4.8981
0.3687
3.1506
0.5802
3.3621
2.689
3.7628
4.1857
5.2594
5.4709
8
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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
952
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07F38000000000000000000000000000001600000003060C180000000005801F400001E00000800000D3CE19E0632C6F30C1600A8032572540082882027222008D821BE6CD80E76F2C4B5BB977928E6C611D8E90798D9F39EA0000000001200004000000000240000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C39H43N3O4/c1-27-22-42(28(2)25-43)39(44)38-37(34-16-10-11-17-35(34)41(38)4)33-15-9-8-12-30(33)26-45-36(27)24-40(3)23-29-18-20-32(21-19-29)46-31-13-6-5-7-14-31/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
RZBAHHBRQVWZMS-UGIZIUIESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
6.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
617.325357
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C39H43N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
617.77642
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)OC5=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)OC5=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
67.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
617.325357
46
3
3
0
0
0
0
0
1
1