Molecule

ID:127752

General Information
Structure
MolImage
Molecular Formula
C₂₂H₄₄O₁₇
Molecular Mass
580.57456
Exact Mass
580.25784995
Charge
0
InChI
InChI=1S/C16H32O11.C6H12O6/c17-1-6-22-11-12-13(23-7-2-18)14(24-8-3-19)15(25-9-4-20)16(27-12)26-10-5-21;7-1-2-3(8)4(9)5(10)6(11)12-2/h12-21H,1-11H2;2-11H,1H2/t12-,13-,14+,15-,16+;2-,3-,4+,5-,6+/m11/s1
InChIKey
DNZMDASEFMLYBU-RNBXVSKKSA-N
Canonic Smiles
OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O.OCCOC[C@H]1O[C@H](OCCO)[C@@H]([C@H]([C@@H]1OCCO)OCCO)OCCO
Isomeric Smiles
O(CCO)[C@H]1O[C@@H]([C@@H](OCCO)[C@H](OCCO)[C@H]1OCCO)COCCO.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
14.420379
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
-3.1674168
LogD (pH = 7.4)
-3.1674168
Log P
-3.1674168
Molar Refractivity
91.1409
Polarizability
37.07123
Polar Surface Area
156.53
Rotatable Bonds
17
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation