Molecule

ID:58468

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₄O₄
Molecular Mass
434.56716
Exact Mass
434.24570957
Charge
0
InChI
InChI=1S/C28H34O4/c29-23(30)27-11-17-5-18(12-27)8-25(7-17,15-27)21-1-2-22(4-3-21)26-9-19-6-20(10-26)14-28(13-19,16-26)24(31)32/h1-4,17-20H,5-16H2,(H,29,30)(H,31,32)
InChIKey
SEBFRJUCYLOQKF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12CC3CC(C1)CC(C2)(C3)c1ccc(cc1)C12CC3CC(C1)CC(C2)(C3)C(=O)O
Isomeric Smiles
C1C2CC3CC1(CC(C3)(C2)C(=O)O)c1ccc(cc1)C12CC3CC(C1)CC(C2)(C3)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9766238
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.1630642
LogD (pH = 7.4)
-0.30425715
Log P
5.654009
Molar Refractivity
119.8588
Polarizability
47.489292
Polar Surface Area
74.6
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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