Molecule

ID:131681

General Information
Structure
MolImage
Molecular Formula
C₄₇H₈₈O₅
Molecular Mass
733.19862
Exact Mass
732.66317592
Charge
0
InChI
InChI=1S/C47H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45,48H,3-16,21-44H2,1-2H3/b19-17-,20-18-
InChIKey
CBTMTZFHKUDGSX-CLFAGFIQSA-N
Canonic Smiles
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O
Isomeric Smiles
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
Calculated Properties
JChem
Acid pKa
13.631222
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
16.614075
LogD (pH = 7.4)
16.614075
Log P
16.614075
Molar Refractivity
225.1441
Polarizability
89.007866
Polar Surface Area
72.83
Rotatable Bonds
44
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
暂无数据
点击上传数据
References
Bioactivity
Navigation