Molecule

ID:131881

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₆O₈
Molecular Mass
464.54854
Exact Mass
464.24101811
Charge
0
InChI
InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)
InChIKey
NIKZPECGCSUSBV-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2OC1OC(C(=O)O)C(C(C1O)O)O)C)C
Isomeric Smiles
CC12CCC3C(C1CCC2OC1C(C(C(C(O1)C(=O)O)O)O)O)CCC1=CC(=O)CCC31C
Calculated Properties
JChem
Acid pKa
3.6274605
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
0.046001736
LogD (pH = 7.4)
-1.4184029
Log P
1.9148622
Molar Refractivity
116.7105
Polarizability
46.832424
Polar Surface Area
133.52
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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