Molecule

ID:132321

General Information
Structure
MolImage
Molecular Formula
C₂₄H₄₄O₂₂
Molecular Mass
684.59296
Exact Mass
684.23242305
Charge
0
InChI
InChI=1S/C24H42O21.H2O/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24;/h6-23,25-38H,1-5H2;1H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+;/m1./s1
InChIKey
YDBMRUQRXAFOAH-KTDNCYJLSA-N
Canonic Smiles
OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O.O
Isomeric Smiles
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O.O
Calculated Properties
JChem
Acid pKa
11.625796
H Acceptors
21
H Donor
14
LogD (pH = 5.5)
-8.070507
LogD (pH = 7.4)
-8.070532
Log P
-8.070506
Molar Refractivity
133.6007
Polarizability
56.598408
Polar Surface Area
347.83
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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