Molecule

ID:133677

General Information
Structure
MolImage
Molecular Formula
C₃₈H₄₁N₃O₁₇
Molecular Mass
811.74204
Exact Mass
811.24359687
Charge
0
InChI
InChI=1S/C38H41N3O17/c1-24(42)51-20-55-34(46)16-40(17-35(47)56-21-52-25(2)43)32-9-7-6-8-28(32)10-12-30-13-11-29-14-31(50-5)15-33(38(29)39-30)41(18-36(48)57-22-53-26(3)44)19-37(49)58-23-54-27(4)45/h6-15H,16-23H2,1-5H3/b12-10+
InChIKey
LEFGNZVSFRGPIG-ZRDIBKRKSA-N
Canonic Smiles
COc1cc2ccc(nc2c(c1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)/C=C/c1ccccc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
Isomeric Smiles
CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)c1ccccc1/C=C/c1ccc2cc(cc(c2n1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OC
Calculated Properties
JChem
H Acceptors
12
H Donor
0
LogD (pH = 5.5)
2.69804
LogD (pH = 7.4)
2.7027652
Log P
2.7028258
Molar Refractivity
194.7354
Polarizability
78.163635
Polar Surface Area
239.0
Rotatable Bonds
29
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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