N-{2-chloro-1-[3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide; phosphoric acid

• ChemBase ID: 105131
• Molecular Formular: C18H36ClN2O9PS
• Molecular Mass: 522.978201
• Monoisotopic Mass: 522.15676605
• SMILES: CCCC1CC(N(C)C1)C(=O)NC(C(C)Cl)C1OC(SC)C(O)C(O)C1O.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.CCCC1CN(C(C1)C(=O)NC(C1OC(SC)C(C(C1O)O)O)C(Cl)C)C
• InChI: InChI=1S/C18H33ClN2O5S.H3O4P/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;1-5(2,3)4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);(H3,1,2,3,4)
• InChIKey: PFEPWMXXBOCOKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-chloro-1-[3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide; phosphoric acid
• IUPAC Traditional name: clindamycin hydrochloride; phosphoric acid
• Synonyms: Clindamycin-2-dihydrogen phosphate; 7(S)-Chloro-7-deoxylincomycin; Antibiotic U-28508E; CLINDAMYCIN PHOSPHATE

Database IDs

• CAS Number: 24729-96-2
• EC Number: 246-433-0
• PubChem SID: 162093281
• PubChem CID: 22257351

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: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: GF2625000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02158892

(Clindamycin-2-dihydrogen phosphate; 7(S)-Chloro-7-deoxylincomycin; Antibiotic U-28508E)