Molecule

ID:105145

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₄O₃
Molecular Mass
416.63646
Exact Mass
416.32904527
Charge
0
InChI
InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3
InChIKey
FCKJYANJHNLEEP-UHFFFAOYSA-N
Canonic Smiles
OC1CCC(=C)/C(=C\C=C/2\CCCC3(C2CCC3C(CCC(C(O)(C)C)O)C)C)/C1
Isomeric Smiles
CC(CCC(O)C(C)(C)O)C1CCC2/C(=C\C=C/3\CC(O)CCC3=C)/CCCC12C
Calculated Properties
JChem
Acid pKa
13.849643
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
4.5794425
LogD (pH = 7.4)
4.5794425
Log P
4.5794425
Molar Refractivity
126.4221
Polarizability
49.421616
Polar Surface Area
60.69
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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