Molecule

ID:112705

General Information
Structure
MolImage
Molecular Formula
C₃₃H₂₈O₈
Molecular Mass
552.57062
Exact Mass
552.17841786
Charge
0
InChI
InChI=1S/C33H28O8/c34-29(25-13-5-1-6-14-25)38-21-33(22-39-30(35)26-15-7-2-8-16-26,23-40-31(36)27-17-9-3-10-18-27)24-41-32(37)28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKey
MINJAOUGXYRTEI-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
Isomeric Smiles
O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
7.242613
LogD (pH = 7.4)
7.242613
Log P
7.242613
Molar Refractivity
151.0157
Polarizability
58.6394
Polar Surface Area
105.2
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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