11953931
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10.973
9.2412
5.3912
2.7248
3.4007
10.0615
9.4255
4.0133
7.9311
10.685
10.4624
12.2127
11.6755
11.215
12.4445
11.7657
9.5615
9.0615
11.8867
8.6605
10.2399
8.438
7.9754
8.4472
12.8388
6.941
7.9173
6.8821
6.3604
4.5641
6.3906
5.3726
4.4087
4.9972
10.7505
6.949
5.9851
3.603
6.7935
3.335
7.6809
3.6839
8.3825
4.2163
2.8908
7.9353
4.9199
9.3872
3.1428
8.9339
9.6647
2
10.8741
12.4277
12.2661
10.716
11.4922
13.0164
12.7782
12.3837
11.8235
9.1994
8.5029
11.8025
11.2672
8.0514
7.8794
9.8729
13.0284
13.4291
12.6492
6.653
8.2179
6.0038
4.189
5.6242
4.8904
3.6561
5.4975
10.146
10.6125
11.3549
5.7335
6.4673
2.7784
2.964
8.213
3.6092
4.3421
4.8234
2.2931
7.4926
5.4668
4.6278
4.3731
9.8196
3.7428
3.299
2.5428
9.0931
10.2645
1.5728
1.5506
2.4272
0.4736
1.2037
0.6103
-3.0138
-4.2562
3.8855
0.7101
-3.604
-1.8417
3.1036
2.1287
1.7079
3.426
1.4085
2.7234
3.4177
1.6948
3.8855
4.4034
2.1287
1.1538
3.1036
1.4084
0.5334
4.7092
1.4544
-0.3561
-0.334
-1.1872
-1.6203
0.5774
-1.0317
-2.6082
-3.4166
-0.5013
-1.9956
-3.5721
-1.902
-2.9835
-2.867
-3.4316
-3.2971
-2.7274
-4.5831
-1.1999
-4.4353
1.4923
-2.9781
-0.2321
-4.7092
-3.9757
-3.7028
3.9323
0.8855
3.6144
1.0406
0.8539
2.484
3.2459
3.468
4.035
4.4899
4.1545
5.0177
4.4272
3.5884
2.8346
0.2809
4.1189
4.8988
5.2995
2.0035
-0.8984
-0.4156
-0.8576
-0.4651
-0.642
-2.2131
-4.1038
-0.3634
-1.1058
-0.6393
-4.1387
-3.9618
-2.5939
-3.3638
-1.2895
-4.709
-5.1902
-4.4573
-1.3646
-4.8695
1.7844
2.0391
1.2001
-2.5338
-0.3884
0.3679
-0.0759
-5.3084
-4.1327
-3.2534
-4.13
-4.1522
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1410
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07FB800000000000000000000000000000162C000003C78F1020580180058B1FE00001E00100000000F2CC19E0632CEF3C99400A80324F24C008288202122200899213E6C980C26FAC4F59B84302866D011C8E807B8D9F38FC0400140000A00009080068000140000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28-,31+,35+,37?,40-,43+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
VCMIRXRRQJNZJT-XRMSBCOFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
704.393771
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C43H52N4O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
704.89678
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC)C(=O)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)C(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
99.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
704.393771
52
8
7
1
1
1
0
0
1
1