Molecule

ID:5274

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₈O₉
Molecular Mass
422.51032
Exact Mass
422.2515828
Charge
0
InChI
InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1
InChIKey
FBVFDKBCZLMLQT-PPCMOIRNSA-N
Canonic Smiles
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](C[C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O
Isomeric Smiles
C(CCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CC
Calculated Properties
JChem
Acid pKa
12.215489
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
0.77912986
LogD (pH = 7.4)
0.7791233
Log P
0.77913
Molar Refractivity
102.7247
Polarizability
42.135742
Polar Surface Area
138.07
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.75
LOG S
-1.87
Solubility (Water)
5.72e+00 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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