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

• ChemBase ID: 219701
• Molecular Formular: C27H34N4O8S
• Molecular Mass: 574.64586
• Monoisotopic Mass: 574.20973507
• SMILES: c1(n(c(nn1)c1ccccc1)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)c2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C27H34N4O8S/c1-15(32)28-22-24(38-18(4)35)23(37-17(3)34)21(14-36-16(2)33)39-26(22)40-27-30-29-25(19-10-6-5-7-11-19)31(27)20-12-8-9-13-20/h5-7,10-11,20-24,26H,8-9,12-14H2,1-4H3,(H,28,32)/t21-,22-,23-,24-,26+/m1/s1
• InChIKey: UXKUGZQSJSOUCD-YLLXKFEGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275611
• PubChem CID: 16409592

CALCULATED PROPERTIES

• Acid pKa: 12.677507
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.043243
• LogD (pH = 7.4): 2.043277
• Log P: 2.0432794
• Molar Refractivity: 154.3316 cm^3
• Polarizability: 57.379612 Å^3
• Polar Surface Area: 147.94 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds