[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[4-cyclopentyl-5-(4-methylphenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-5-acetamidooxan-2-yl]methyl acetate

• ChemBase ID: 219982
• Molecular Formular: C29H38N4O9S
• Molecular Mass: 618.69842
• Monoisotopic Mass: 618.23594982
• SMILES: c1(n(c(nn1)COc1ccc(cc1)C)C1CCCC1)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: CC(=O)OC[C@H]1O[C@@H](Sc2nnc(n2C2CCCC2)COc2ccc(cc2)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C29H38N4O9S/c1-16-10-12-22(13-11-16)39-15-24-31-32-29(33(24)21-8-6-7-9-21)43-28-25(30-17(2)34)27(41-20(5)37)26(40-19(4)36)23(42-28)14-38-18(3)35/h10-13,21,23,25-28H,6-9,14-15H2,1-5H3,(H,30,34)/t23-,25-,26-,27-,28+/m1/s1
• InChIKey: DAXZWJMEKUNRCD-LZEBPPIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[4-cyclopentyl-5-(4-methylphenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-5-acetamidooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[4-cyclopentyl-5-(4-methylphenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl}-5-acetamidooxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164275892
• PubChem CID: 17571849

CALCULATED PROPERTIES

• Acid pKa: 12.399529
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.1718879
• LogD (pH = 7.4): 2.171895
• Log P: 2.1718988
• Molar Refractivity: 154.674 cm^3
• Polarizability: 61.039547 Å^3
• Polar Surface Area: 157.17 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds