[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-[(1-propyl-1H-1,3-benzodiazol-2-yl)sulfanyl]oxan-2-yl]methyl acetate

• ChemBase ID: 219538
• Molecular Formular: C24H31N3O8S
• Molecular Mass: 521.58324
• Monoisotopic Mass: 521.18318597
• SMILES: c1(nc2c(n1CCC)cccc2)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CCCn1c(S[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2NC(=O)C)OC(=O)C)OC(=O)C)nc2c1cccc2
• InChI: InChI=1S/C24H31N3O8S/c1-6-11-27-18-10-8-7-9-17(18)26-24(27)36-23-20(25-13(2)28)22(34-16(5)31)21(33-15(4)30)19(35-23)12-32-14(3)29/h7-10,19-23H,6,11-12H2,1-5H3,(H,25,28)/t19-,20-,21-,22-,23+/m1/s1
• InChIKey: XTKCEVAHHCAADL-JLMDMGSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-[(1-propyl-1H-1,3-benzodiazol-2-yl)sulfanyl]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-[(1-propyl-1,3-benzodiazol-2-yl)sulfanyl]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164275448
• PubChem CID: 16409439

CALCULATED PROPERTIES

• Acid pKa: 12.721862
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8993084
• LogD (pH = 7.4): 1.9082011
• Log P: 1.9083176
• Molar Refractivity: 127.8289 cm^3
• Polarizability: 52.502495 Å^3
• Polar Surface Area: 135.05 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds