(1S,2R,3S,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate

• ChemBase ID: 183262
• Molecular Formular: C30H24N4O10
• Molecular Mass: 600.53236
• Monoisotopic Mass: 600.14924299
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@@H]([C@@H]1OC(=O)c1cnccc1)O)O)OC(=O)c1cnccc1)OC(=O)c1cnccc1)OC(=O)c1cnccc1
• Canonical SMILES: O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cccnc1)OC(=O)c1cccnc1
• InChI: InChI=1S/C30H24N4O10/c35-21-22(36)24(42-28(38)18-6-2-10-32-14-18)26(44-30(40)20-8-4-12-34-16-20)25(43-29(39)19-7-3-11-33-15-19)23(21)41-27(37)17-5-1-9-31-13-17/h1-16,21-26,35-36H/t21-,22+,23-,24-,25+,26+/m0/s1
• InChIKey: JTHMZZBJEBXXJU-XCQFYCGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3S,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate
• IUPAC Traditional name: (1S,2R,3S,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate

Database IDs

• PubChem SID: 164239172
• PubChem CID: 9986026

CALCULATED PROPERTIES

• Acid pKa: 12.724771
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 1.3199855
• LogD (pH = 7.4): 1.3283905
• Log P: 1.3285
• Molar Refractivity: 146.4354 cm^3
• Polarizability: 57.594223 Å^3
• Polar Surface Area: 197.22 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds