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

• ChemBase ID: 219810
• Molecular Formular: C28H35ClN4O9S
• Molecular Mass: 639.1169
• Monoisotopic Mass: 638.1813274
• SMILES: c1(n(c(nn1)COc1ccc(Cl)cc1)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)Cl)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C28H35ClN4O9S/c1-15(34)30-24-26(41-18(4)37)25(40-17(3)36)22(13-38-16(2)35)42-27(24)43-28-32-31-23(33(28)20-7-5-6-8-20)14-39-21-11-9-19(29)10-12-21/h9-12,20,22,24-27H,5-8,13-14H2,1-4H3,(H,30,34)/t22-,24-,25-,26-,27+/m1/s1
• InChIKey: RFIVAFIZUIRXPQ-GDFOLFDLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275720
• PubChem CID: 17571696

CALCULATED PROPERTIES

• Acid pKa: 12.377378
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.262511
• LogD (pH = 7.4): 2.262518
• Log P: 2.2625222
• Molar Refractivity: 154.4376 cm^3
• Polarizability: 61.21373 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