Molecule

ID:105059

General Information
Structure
MolImage
Molecular Formula
C₃₁H₄₀O₂
Molecular Mass
444.6481
Exact Mass
444.30283052
Charge
0
InChI
InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3
InChIKey
DKHGMERMDICWDU-UHFFFAOYSA-N
Canonic Smiles
C/C(=C\CC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/CC/C=C(/CCC=C(C)C)\C
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C)C(=O)c2c(cccc2)C1=O)/C)/C)/C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
8.479708
LogD (pH = 7.4)
8.479708
Log P
8.479708
Molar Refractivity
145.5068
Polarizability
54.637512
Polar Surface Area
34.14
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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