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

• ChemBase ID: 220292
• Molecular Formular: C25H30N4O8S
• Molecular Mass: 546.5927
• Monoisotopic Mass: 546.17843494
• SMILES: n1(c(S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)nnc1c1ccccc1)CC=C
• Canonical SMILES: C=CCn1c(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/C25H30N4O8S/c1-6-12-29-23(18-10-8-7-9-11-18)27-28-25(29)38-24-20(26-14(2)30)22(36-17(5)33)21(35-16(4)32)19(37-24)13-34-15(3)31/h6-11,19-22,24H,1,12-13H2,2-5H3,(H,26,30)/t19-,20-,21-,22-,24+/m1/s1
• InChIKey: OKOBRLKGAITLQQ-MOGNJTFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276202
• PubChem CID: 17572115

CALCULATED PROPERTIES

• Acid pKa: 12.638831
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4197912
• LogD (pH = 7.4): 1.4198247
• Log P: 1.4198275
• Molar Refractivity: 147.0811 cm^3
• Polarizability: 54.26168 Å^3
• Polar Surface Area: 147.94 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds