Molecule

ID:119291

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₈O₆
Molecular Mass
400.46482
Exact Mass
400.18858862
Charge
0
InChI
InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
InChIKey
MOVRKLZUVNCBIP-RFZYENFJSA-N
Canonic Smiles
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Isomeric Smiles
[C@]12([C@@](C(=O)COC(=O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)C(=O)C2)O)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.10
LogD (pH = 5.5)
2.10
Log P
2.10
Rotatable Bonds
4
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
12.60
Polar Surface Area
97.74
Polarizability
42.51
Molar Refractivity
106.72
LOG S
-3.71
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