Molecule

ID:1471

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₂O₁₆
Molecular Mass
504.43708
Exact Mass
504.16903494
Charge
0
InChI
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5+,6+,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1
InChIKey
FYGDTMLNYKFZSV-BYLHFPJWSA-N
Canonic Smiles
OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
Isomeric Smiles
OC[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@@H]3[C@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
11.215222
H Acceptors
16
H Donor
11
LogD (pH = 5.5)
-6.474211
LogD (pH = 7.4)
-6.474277
Log P
-6.4742107
Molar Refractivity
100.75
Polarizability
42.784054
Polar Surface Area
268.68
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.74
LOG S
0.04
Solubility (Water)
5.54e+02 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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