44303799
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8.2981
6.4159
4.1426
10.4685
5.445
6.428
7.294
5.518
6.428
7.3101
5.51
6.4121
4.9312
6.2974
8.1601
5.0296
5.5529
7.294
4.9161
5.0066
8.1601
8.778
4.5033
5.5033
9.1115
9.6788
9.8385
7.2839
3.5033
3
2
4.8585
6.3121
7.7436
4.7124
4.4473
4.4834
5.7737
6.4724
4.5457
4.9419
5.284
7.6926
6.8955
4.4365
4.3933
5.0851
4.9652
5.8112
6.0414
9.2598
3.6044
10.4241
6.9759
7.822
7.5918
3.6133
2.9215
11.0427
2.89
3.5818
2.0024
1.38
1.9976
-0.3302
-1.7508
-0.5908
0.3212
2.4644
1.3184
0.8184
0.8116
2.3184
-0.2231
-0.23
-0.7508
1.6137
0.8109
1.3184
0.8887
1.4736
2.8184
-0.5699
-1.0941
2.3184
0.5401
-1.9582
-1.962
2.5674
0.9347
1.9051
-2.2475
-1.9543
-2.8184
-2.8146
0.2754
2.9275
-0.9542
0.0638
2.0012
1.1849
0.479
0.2161
1.2762
1.5785
0.915
3.2934
3.2934
-0.9628
-2.5684
-2.1725
-2.27
-2.5002
-1.6541
3.1694
-0.8987
2.1086
-2.7856
-2.5554
-1.7094
-1.3442
-1.74
0.555
-3.4286
-3.0327
-2.1946
-2.8122
-3.4346
5
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
832
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07A38000000000000000000000000000001624000003C60C1020000160058C10000001E00000800000F7CE198063206830006008002204200000208002020000888000E88880D262286B11B867823A5C0118BB807F0F0FF0FA000010000184000D000068000348000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C26H33NO4/c1-4-5-8-23(2,29)21-16-14-27-12-11-25-19-15-6-7-17(28)20(19)31-22(25)26(21,30-3)10-9-24(16,25)18(27)13-15/h6-7,9-10,16,18,21-22,28-29H,4-5,8,11-14H2,1-3H3/t16-,18?,21+,22+,23+,24+,25-,26+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
VHFCTASLORTVEL-DRXWNMDCSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
423.240959
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C26H33NO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
423.54452
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCC(C)(C1C2CN3CCC45C26C3CC7=C4C(=C(C=C7)O)OC5C1(C=C6)OC)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCC[C@](C)([C@H]1[C@@H]2CN3CC[C@]45[C@@]26C3CC7=C4C(=C(C=C7)O)O[C@H]5[C@]1(C=C6)OC)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
62.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
423.240959
31
8
7
1
0
0
0
0
1
2