Molecule

ID:4284

General Information
Structure
MolImage
Molecular Formula
C₃₈H₇₂O₁₀
Molecular Mass
688.97228
Exact Mass
688.5125485
Charge
0
InChI
InChI=1S/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3/t31-,32+,35+,36+,37+,38-/m1/s1
InChIKey
FIJGNIAJTZSERN-DQQGJSMTSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)COC(=O)CCCCCCCCCCCC
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)COC(=O)CCCCCCCCCCCC
Calculated Properties
JChem
Acid pKa
12.210857
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
8.898552
LogD (pH = 7.4)
8.898545
Log P
8.898552
Molar Refractivity
186.3092
Polarizability
75.40978
Polar Surface Area
151.98
Rotatable Bonds
34
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
7.58
LOG S
-5.88
Solubility (Water)
9.05e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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