Molecule

ID:126761

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆O₁₁
Molecular Mass
466.43524
Exact Mass
466.14751165
Charge
0
InChI
InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1
InChIKey
SJJRKHVKAXVFJQ-QKYBYQKWSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)c2c(OC)cccc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
O=C(OCc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)ccc(O)c1)c1c(OC)cccc1OC
Calculated Properties
JChem
Acid pKa
9.674687
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
0.5106257
LogD (pH = 7.4)
0.5083664
Log P
0.5106546
Molar Refractivity
111.7285
Polarizability
44.364895
Polar Surface Area
164.37
Rotatable Bonds
9
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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