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

• ChemBase ID: 219150
• Molecular Formular: C27H36N4O8S
• Molecular Mass: 576.66174
• Monoisotopic Mass: 576.22538513
• SMILES: c1(n(c(nn1)c1ccccc1)CCCCC)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: CCCCCn1c(nnc1c1ccccc1)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/C27H36N4O8S/c1-6-7-11-14-31-25(20-12-9-8-10-13-20)29-30-27(31)40-26-22(28-16(2)32)24(38-19(5)35)23(37-18(4)34)21(39-26)15-36-17(3)33/h8-10,12-13,21-24,26H,6-7,11,14-15H2,1-5H3,(H,28,32)/t21-,22-,23-,24-,26+/m1/s1
• InChIKey: JESOEUQUEIIHTN-YLLXKFEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-[(4-pentyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164275060
• PubChem CID: 16409068

CALCULATED PROPERTIES

• Acid pKa: 12.650494
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.457007
• LogD (pH = 7.4): 2.4570427
• Log P: 2.4570453
• Molar Refractivity: 156.393 cm^3
• Polarizability: 58.094 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