46229155
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14
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1
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44
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48
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6.8125
8.1623
8.7612
8.8802
10.0082
2.866
10.4548
7.181
8.665
7.7555
6.0426
6.0426
6.5488
7.4053
8.2287
7.2494
6.3929
8.7679
7.9114
5.2236
8.612
9.1182
5.2236
8.9707
9.0177
6.3517
4.4778
10.1127
4.4778
3.732
3.732
10.7005
9.5032
9.6692
9.2936
2
8.3421
10.0357
8.1325
9.8261
8.8746
6.9714
9.407
7.0595
7.6514
6.4361
5.7913
9.5444
7.3542
8.0823
9.1692
8.4411
9.5452
9.3001
5.762
6.5432
6.9413
4.4778
10.6143
4.4778
3.1951
10.1989
11.0649
11.2021
10.0501
10.1584
9.2883
1.69
1.4631
2.31
7.882
10.6256
10.2862
6.3652
6.8415
7.5776
8.9914
9.8671
9.8227
4.1776
3.5566
0.6923
3.9453
3.0923
2.6969
0.3293
-2.5485
-3.8893
2.6431
1.0697
2.463
1.7664
1.8564
2.3405
3.3398
3.2498
1.2497
1.1597
2.1969
2.7331
2.0364
1.3358
1.6701
2.9548
0.1186
2.6275
2.1409
0.9052
2.1969
1.3358
1.3319
0.0219
4.5597
-0.9559
2.1969
-1.2633
-1.6262
-2.2411
-2.604
-2.9115
-3.5263
-4.5597
1.0798
4.0887
3.8682
3.3998
0.904
0.8879
0.5637
3.0049
3.3291
1.4369
2.1953
-0.073
-0.4711
0.3102
3.2475
2.5054
0.2852
1.0258
0.9675
0.8303
1.6963
4.0704
4.9405
5.0488
2.7339
1.8869
1.66
-0.8477
-1.4356
-3.0197
-3.3964
-4.1326
-3.6562
-5.0197
-4.9753
-4.0996
3
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0
Compound
Canonicalized
5
2010.05.05
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1200
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F3C00000000000000000000000000000162C480003C60C1000000162C58014000001E00040000000F2CE1980632CE83100400880224D248008208002522002888010EECC80F6636C4B59B9F312A65E011DAE987FEFDFFDFA040010000024000508006800034A040000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C32H36N2O9/c1-7-18-16-34(37)26-14-21(18)30(29(36)41-6,17-42-28(35)19-8-11-24(39-4)25(12-19)40-5)31-15-27(34)43-32(26,31)33(2)23-10-9-20(38-3)13-22(23)31/h7-13,21,26-27H,14-17H2,1-6H3/b18-7-/t21-,26-,27-,30-,31-,32-,34?/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CAQVRIQAFXXBGM-GSDABDDYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
592.242081
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C32H36N2O9
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
592.63624
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC=C1C[N+]2(C3CC1C(C45C3(N(C6=C4C=C(C=C6)OC)C)OC2C5)(COC(=O)C7=CC(=C(C=C7)OC)OC)C(=O)OC)[O-]
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C/C=C\1/C[N+]2([C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(N(C6=C4C=C(C=C6)OC)C)O[C@H]2C5)(COC(=O)C7=CC(=C(C=C7)OC)OC)C(=O)OC)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
111
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
592.242081
43
7
6
1
1
1
0
0
1
1