Molecule

ID:136453

General Information
Structure
Molecular Formula
C₃₉H₇₂O₅
Molecular Mass
620.98598
Exact Mass
620.5379754
Charge
0
InChI
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3
InChIKey
AFSHUZFNMVJNKX-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)CO
Isomeric Smiles
C(C(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC)O
Calculated Properties
JChem
Acid pKa
14.577784
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
13.057525
LogD (pH = 7.4)
13.057525
Log P
13.057525
Molar Refractivity
188.3361
Polarizability
74.24763
Polar Surface Area
72.83
Rotatable Bonds
36
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation