Molecule

ID:1765

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₈O₁₁
Molecular Mass
454.50912
Exact Mass
454.24141204
Charge
0
InChI
InChI=1S/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3/t11-,12+,13+,14+,15+,16-,17+,18-,19-,20+/m1/s1
InChIKey
IMFJFQAURAFEAH-WXZRAZJNSA-N
Canonic Smiles
CCCCCCC[C@H](C[C@@H]1O[C@@]([C@@H]([C@H]1O)O)(CO)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O
Isomeric Smiles
CCCCCCC[C@@H](O)C[C@@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
11.848675
H Acceptors
11
H Donor
8
LogD (pH = 5.5)
-1.3069347
LogD (pH = 7.4)
-1.30695
Log P
-1.3069345
Molar Refractivity
105.5873
Polarizability
43.431366
Polar Surface Area
189.53
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.81
LOG S
-1.48
Solubility (Water)
1.50e+01 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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