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

• ChemBase ID: 219140
• Molecular Formular: C27H37N3O8S
• Molecular Mass: 563.66298
• Monoisotopic Mass: 563.23013616
• SMILES: c1(nc2c(n1CCCCCC)cccc2)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: CCCCCCn1c(S[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2NC(=O)C)OC(=O)C)OC(=O)C)nc2c1cccc2
• InChI: InChI=1S/C27H37N3O8S/c1-6-7-8-11-14-30-21-13-10-9-12-20(21)29-27(30)39-26-23(28-16(2)31)25(37-19(5)34)24(36-18(4)33)22(38-26)15-35-17(3)32/h9-10,12-13,22-26H,6-8,11,14-15H2,1-5H3,(H,28,31)/t22-,23-,24-,25-,26+/m1/s1
• InChIKey: YDYVPGKSISKRBH-SDVOOXDOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275050
• PubChem CID: 16409059

CALCULATED PROPERTIES

• Acid pKa: 12.7081175
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2330158
• LogD (pH = 7.4): 3.2419071
• Log P: 3.2420235
• Molar Refractivity: 141.6319 cm^3
• Polarizability: 58.00019 Å^3
• Polar Surface Area: 135.05 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds