(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide hydrate hydrochloride

• ChemBase ID: 192072
• Molecular Formular: C18H36Cl2N2O6S
• Molecular Mass: 479.45924
• Monoisotopic Mass: 478.16711324
• SMILES: [C@@H]1(O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)SC)C(NC(=O)[C@H]1N(C[C@@H](C1)CCC)C)C(Cl)C.Cl.O
• Canonical SMILES: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)C(Cl)C)C.O.Cl
• InChI: InChI=1S/C18H33ClN2O5S.ClH.H2O/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H;1H2/t9?,10-,11+,12?,13+,14-,15-,16-,18-;;/m1../s1
• InChIKey: KWMXKEGEOADCEQ-WJSXERCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide hydrate hydrochloride
• IUPAC Traditional name: clindamycin hydrate hydrochloride

Database IDs

• PubChem SID: 164247982
• PubChem CID: 24856240

CALCULATED PROPERTIES

• Acid pKa: 12.163722
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.0028338
• LogD (pH = 7.4): 0.65432453
• Log P: 1.0377376
• Molar Refractivity: 105.7173 cm^3
• Polarizability: 42.705715 Å^3
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl, H2O
• Classification: Rare Derivatives of Natural Compounds