Molecule

ID:129330

General Information
Structure
MolImage
Molecular Formula
C₄₀H₅₆O
Molecular Mass
552.87204
Exact Mass
552.43311641
Charge
0
InChI
InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/t38-/m1/s1
InChIKey
ABTRFGSPYXCGMR-KXQOOQHDSA-N
Canonic Smiles
O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)C
Isomeric Smiles
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C
Calculated Properties
JChem
Acid pKa
18.907213
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
10.141238
LogD (pH = 7.4)
10.141238
Log P
10.141238
Molar Refractivity
196.3784
Polarizability
71.683105
Polar Surface Area
20.23
Rotatable Bonds
13
Lipinski's Rule of Five
false
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