10895017
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4.8036
7.6993
8.3021
9.3254
3.6618
2.3847
6.7751
5.9179
6.8188
5.811
7.6071
6.4179
5.7819
5.0169
7.0414
7.573
7.4948
6.5917
5.4179
4.3318
4.7944
8.4034
6.968
5.0523
3.7621
7.9142
8.6804
4.0235
3.3741
2.6735
6.6921
5.2066
6.1673
5.6656
4.2511
7.6569
8.1817
7.8237
7.4301
6.1507
6.9422
3.9299
3.82
7.9484
8.7391
6.8724
6.3482
5.4444
3.3812
8.2355
9.8192
8.1148
8.5009
7.7136
8.5606
9.2888
8.8003
2
2.7683
2.0608
2.5788
-2.191
1.1322
-2.7683
-1.4123
3.2318
1.6304
0.3967
-1.0296
-0.5958
0.1471
-1.1946
1.161
-2.0144
-0.5958
0.3792
-0.1993
-2.1782
-2.5837
1.161
-1.3161
0.3792
-1.7995
1.3779
2.1364
0.5185
1.7015
0.939
2.2996
1.4852
3.3847
-1.4363
0.2851
1.9732
-2.8564
-0.227
0.4532
-0.317
0.3678
-2.7948
-3.0195
-3.0952
-0.8439
-1.6661
-2.2206
-2.3208
1.9905
1.3901
2.6166
0.0293
-3.3847
-1.7874
1.1148
1.9021
2.2881
0.3307
0.8192
1.5473
1.1442
3.9974
3.4794
2.772
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
707
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
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07A38000000000000000000000000000001A20000003C60C1000788160048C10000001E00000800000F3CE198063206830006008002204200000208002020000088000E88880D362286B11B86702327C0118BB807F0F0FF0FA000010000104000D000069000348001A1000D000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C23H31NO6/c1-4-24-9-22(10-25)16(27)7-17-23-13(8-30-17)11-5-14(26)15(28-2)6-12(11)18(21(23)24)19(29-3)20(22)23/h5-6,13,16-21,25-27H,4,7-10H2,1-3H3/t13-,16-,17+,18+,19+,20-,21?,22+,23+/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ABYKMBCESYKPSS-NRRXOSTESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
0.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
417.215138
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C23H31NO6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
417.49534
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCN1CC2(C(CC3C45C2C(C(C41)C6=CC(=C(C=C6C5CO3)O)OC)OC)O)CO
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCN1C[C@@]2([C@@H](C[C@H]3[C@@]45[C@@H]2[C@H]([C@@H](C41)C6=CC(=C(C=C6[C@H]5CO3)O)OC)OC)O)CO
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
91.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
417.215138
30
9
8
1
0
0
0
0
1
9