Molecule

ID:133397

General Information
Structure
MolImage
Molecular Formula
C₄₁H₇₂O₅
Molecular Mass
645.00738
Exact Mass
644.5379754
Charge
0
InChI
InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3/b13-11-,19-17-,24-22-,30-28-
InChIKey
NSXLMTYRMFVYNT-LGHBDAFPSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Calculated Properties
JChem
LogD (pH = 7.4)
13.22
LogD (pH = 5.5)
13.22
Log P
13.22
Rotatable Bonds
36
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
false
Acid pKa
14.58
Polar Surface Area
72.83
Polarizability
84.78
Molar Refractivity
199.77
LOG S
-15.28
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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