Molecule

ID:126133

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₂O₂
Molecular Mass
410.63188
Exact Mass
410.31848058
Charge
0
InChI
InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3
InChIKey
FGYKUFVNYVMTAM-UHFFFAOYSA-N
Canonic Smiles
C/C(=C\CCC1(C)CCc2c(O1)c(C)cc(c2C)O)/CC/C=C(/CCC=C(C)C)\C
Isomeric Smiles
Cc1cc(c(c2c1OC(CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O
Calculated Properties
JChem
Acid pKa
10.472645
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
8.777553
LogD (pH = 7.4)
8.777192
Log P
8.777557
Molar Refractivity
132.8829
Polarizability
50.513027
Polar Surface Area
29.46
Rotatable Bonds
9
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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