{[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-{[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]formamido}propyl]-4,5-dihydroxy-2-(methylsulfanyl)oxan-3-yl]oxy}phosphonic acid

• ChemBase ID: 73280
• Molecular Formular: C18H34ClN2O8PS
• Molecular Mass: 504.962921
• Monoisotopic Mass: 504.14620137
• SMILES: [C@H]1([C@H]([C@H]([C@H](O[C@@H]1SC)[C@@H]([C@H](C)Cl)NC(=O)[C@H]1N(C[C@@H](C1)CCC)C)O)O)OP(=O)(O)O
• Canonical SMILES: CCC[C@H]1CN([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)[C@@H](Cl)C)C
• InChI: InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1
• InChIKey: UFUVLHLTWXBHGZ-MGZQPHGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-{[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]formamido}propyl]-4,5-dihydroxy-2-(methylsulfanyl)oxan-3-yl]oxy}phosphonic acid
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-{[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]formamido}propyl]-4,5-dihydroxy-2-(methylsulfanyl)oxan-3-yl]oxyphosphonic acid
• Synonyms: Clindamycin phosphate

Database IDs

• CAS Number: 24729-96-2
• PubChem SID: 162038200
• PubChem CID: 443385

CALCULATED PROPERTIES

• Acid pKa: 0.7088429
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.7629697
• LogD (pH = 7.4): -2.3505592
• Log P: -0.5666045
• Molar Refractivity: 116.5902 cm^3
• Polarizability: 47.154118 Å^3
• Polar Surface Area: 148.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: phosphate

DETAILS

Selleck Chemicals - S2048

Research Area: Infection
Biological Activity: