Molecule

ID:127727

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₂O₃
Molecular Mass
414.62058
Exact Mass
414.3133952
Charge
0
InChI
InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3
InChIKey
CFMRIVODIXTERW-UHFFFAOYSA-N
Canonic Smiles
CCCCCCC(c1cc(OC)c(c(c1)OC)C1C=C(CO)C2CC1C2(C)C)(C)C
Isomeric Smiles
CCCCCCC(C)(C)c1cc(c(c(c1)OC)C1C=C(C2CC1C2(C)C)CO)OC
Calculated Properties
JChem
Acid pKa
15.148779
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.3942704
LogD (pH = 7.4)
6.3942704
Log P
6.3942704
Molar Refractivity
125.7379
Polarizability
49.21343
Polar Surface Area
38.69
Rotatable Bonds
10
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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