Molecule

ID:126617

General Information
Structure
MolImage
Molecular Formula
C₃₃H₄₄O
Molecular Mass
456.70186
Exact Mass
456.33921603
Charge
0
InChI
InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3
InChIKey
PRDJTOVRIHGKNU-UHFFFAOYSA-N
Canonic Smiles
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
Isomeric Smiles
CC1(C)CCCC(=C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C)/C)/C)C
Calculated Properties
JChem
Acid pKa
19.71209
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
8.466794
LogD (pH = 7.4)
8.466794
Log P
8.466794
Molar Refractivity
161.4989
Polarizability
58.656963
Polar Surface Area
17.07
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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