Molecule

ID:111654

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₈O₁₂
Molecular Mass
496.46122
Exact Mass
496.15807634
Charge
0
InChI
InChI=1S/C23H28O12/c1-12(24)29-10-17-8-6-7-9-18(17)34-23-22(33-16(5)28)21(32-15(4)27)20(31-14(3)26)19(35-23)11-30-13(2)25/h6-9,19-23H,10-11H2,1-5H3/t19-,20-,21+,22-,23-/m1/s1
InChIKey
XFAZHUZHNMSADV-XNBWIAOKSA-N
Canonic Smiles
CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
Isomeric Smiles
c1ccc(c(c1)COC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
0.8398897
LogD (pH = 7.4)
0.8398897
Log P
0.8398897
Molar Refractivity
112.7567
Polarizability
46.39172
Polar Surface Area
149.96
Rotatable Bonds
14
Lipinski's Rule of Five
true
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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