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

• ChemBase ID: 220187
• Molecular Formular: C25H31ClN4O9S
• Molecular Mass: 599.05304
• Monoisotopic Mass: 598.15002727
• SMILES: c1(n(c(nn1)COc1c(Cl)cccc1)CC)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: CCn1c(nnc1COc1ccccc1Cl)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/C25H31ClN4O9S/c1-6-30-20(12-36-18-10-8-7-9-17(18)26)28-29-25(30)40-24-21(27-13(2)31)23(38-16(5)34)22(37-15(4)33)19(39-24)11-35-14(3)32/h7-10,19,21-24H,6,11-12H2,1-5H3,(H,27,31)/t19-,21-,22-,23-,24+/m1/s1
• InChIKey: CBDVADVIHJPHMA-LBRNTXKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276097
• PubChem CID: 17572020

CALCULATED PROPERTIES

• Acid pKa: 12.26399
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.2646165
• LogD (pH = 7.4): 1.2646229
• Log P: 1.2646283
• Molar Refractivity: 142.773 cm^3
• Polarizability: 56.477272 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