Molecule

ID:102909

General Information
Structure
MolImage
Molecular Formula
C₃₉H₇₄O₆
Molecular Mass
639.00126
Exact Mass
638.54854009
Charge
0
InChI
InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3
InChIKey
VMPHSYLJUKZBJJ-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
Isomeric Smiles
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
Calculated Properties
JChem
LogD (pH = 7.4)
13.59
LogD (pH = 5.5)
13.59
Log P
13.59
Rotatable Bonds
38
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
false
Acid pKa
-6.57
Polar Surface Area
78.90
Polarizability
84.35
Molar Refractivity
186.08
LOG S
-14.29
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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