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

• ChemBase ID: 219543
• Molecular Formular: C27H35ClN4O8S
• Molecular Mass: 611.1068
• Monoisotopic Mass: 610.18641278
• SMILES: n1(c(nnc1S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)c1c(Cl)cccc1)CCCCC
• Canonical SMILES: CCCCCn1c(nnc1c1ccccc1Cl)S[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C27H35ClN4O8S/c1-6-7-10-13-32-25(19-11-8-9-12-20(19)28)30-31-27(32)41-26-22(29-15(2)33)24(39-18(5)36)23(38-17(4)35)21(40-26)14-37-16(3)34/h8-9,11-12,21-24,26H,6-7,10,13-14H2,1-5H3,(H,29,33)/t21-,22-,23-,24-,26+/m1/s1
• InChIKey: QNXVDKIVRKDZHD-YLLXKFEGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275453
• PubChem CID: 16409444

CALCULATED PROPERTIES

• Acid pKa: 12.146114
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.061066
• LogD (pH = 7.4): 3.0610828
• Log P: 3.06109
• Molar Refractivity: 161.1978 cm^3
• Polarizability: 60.03338 Å^3
• Polar Surface Area: 147.94 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds