Molecule

ID:119501

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈O₃
Molecular Mass
316.43452
Exact Mass
316.20384476
Charge
0
InChI
InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17?,19+,20-/m0/s1
InChIKey
ZQHJXKYYELWEOK-NGWLPYQTSA-N
Canonic Smiles
C=C1CCC2[C@]([C@H]1CCc1cocc1)(C)CCC[C@]2(C)C(=O)O
Isomeric Smiles
[C@@]12(C([C@@](C(=O)O)(CCC2)C)CCC(=C)[C@@H]1CCc1cocc1)C
Calculated Properties
JChem
Acid pKa
4.9583945
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.484395
LogD (pH = 7.4)
2.7261736
Log P
5.1352468
Molar Refractivity
90.0041
Polarizability
35.38864
Polar Surface Area
50.44
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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