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

• ChemBase ID: 220115
• Molecular Formular: C29H40N4O9S
• Molecular Mass: 620.7143
• Monoisotopic Mass: 620.25159988
• SMILES: c1(n(c(nn1)COc1c(C)cccc1)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(nnc1COc1ccccc1C)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/C29H40N4O9S/c1-7-8-11-14-33-24(16-39-22-13-10-9-12-17(22)2)31-32-29(33)43-28-25(30-18(3)34)27(41-21(6)37)26(40-20(5)36)23(42-28)15-38-19(4)35/h9-10,12-13,23,25-28H,7-8,11,14-16H2,1-6H3,(H,30,34)/t23-,25-,26-,27-,28+/m1/s1
• InChIKey: KSTCYVLCPQMALH-LZEBPPIWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276025
• PubChem CID: 17571965

CALCULATED PROPERTIES

• Acid pKa: 12.37129
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.585653
• LogD (pH = 7.4): 2.5856605
• Log P: 2.5856647
• Molar Refractivity: 156.7354 cm^3
• Polarizability: 61.75303 Å^3
• Polar Surface Area: 157.17 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds