Molecule

ID:131718

General Information
Structure
MolImage
Molecular Formula
C₄₅H₈₉NO₇
Molecular Mass
756.19066
Exact Mass
755.66390419
Charge
0
InChI
InChI=1S/C43H86NO5.C2H4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)48-40-41(39-44(3,4)37-38-45)49-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2(3)4/h41,45H,5-40H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKey
DRUSFJBLMPJNIZ-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C.CCCCCCCCCCCCCCCCCC(=O)OCC(C[N+](CCO)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(C[N+](C)(C)CCO)OC(=O)CCCCCCCCCCCCCCCCC.CC(=O)[O-]
Calculated Properties
JChem
Acid pKa
13.968234
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
9.637676
LogD (pH = 7.4)
9.637678
Log P
9.637676
Molar Refractivity
220.0356
Polarizability
83.55827
Polar Surface Area
72.83
Rotatable Bonds
41
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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