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

• ChemBase ID: 105537
• Molecular Formular: C18H34Cl2N2O5S
• Molecular Mass: 461.44396
• Monoisotopic Mass: 460.15654856
• SMILES: Cl.CCCC1CC(N(C)C1)C(=O)NC(C(C)Cl)C1OC(SC)C(O)C(O)C1O
• Canonical SMILES: CCCC1CN(C(C1)C(=O)NC(C1OC(SC)C(C(C1O)O)O)C(Cl)C)C.Cl
• InChI: InChI=1S/C18H33ClN2O5S.ClH/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
• InChIKey: AUODDLQVRAJAJM-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 hydrochloride
• IUPAC Traditional name: clindamycin hydrochloride hydrochloride
• Synonyms: 7[S]-Chloro-7-deoxylincomycin; Cleocin; CLINDAMYCIN HYDROCHLORIDE

Database IDs

• CAS Number: 21462-39-5
• EC Number: 244-398-6
• PubChem SID: 162092556
• PubChem CID: 21872021

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

Physical Property

• Melting Point: 141°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: GF2275000

DETAILS

MP Biomedicals - 02191168

Hydrochloride