[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-(phenylsulfanyl)oxan-2-yl]methyl acetate

• ChemBase ID: 194453
• Molecular Formular: C20H25NO8S
• Molecular Mass: 439.4794
• Monoisotopic Mass: 439.13008777
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Sc1ccccc1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C20H25NO8S/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)29-20(17)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)/t16-,17-,18-,19-,20+/m1/s1
• InChIKey: VADVOLSTRCVERX-WAPOTWQKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250363
• PubChem CID: 10906295

CALCULATED PROPERTIES

• Acid pKa: 12.6390705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8348027
• LogD (pH = 7.4): 0.8348008
• Log P: 0.834803
• Molar Refractivity: 105.2758 cm^3
• Polarizability: 42.77261 Å^3
• Polar Surface Area: 117.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds