N-[(2R,3R,4S,5S,6S)-6-[(benzyloxy)methyl]-5-methyl-2,4-bis(2-phenylethyl)oxan-3-yl]acetamide

• ChemBase ID: 104032
• Molecular Formular: C32H39NO3
• Molecular Mass: 485.65696
• Monoisotopic Mass: 485.29299411
• SMILES: CC(=O)N[C@H]1[C@@H](CCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](C)[C@@H]1CCc1ccccc1
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](CCc2ccccc2)O[C@@H]([C@H]([C@@H]1CCc1ccccc1)C)COCc1ccccc1
• InChI: InChI=1S/C32H39NO3/c1-24-29(20-18-26-12-6-3-7-13-26)32(33-25(2)34)30(21-19-27-14-8-4-9-15-27)36-31(24)23-35-22-28-16-10-5-11-17-28/h3-17,24,29-32H,18-23H2,1-2H3,(H,33,34)/t24-,29-,30+,31+,32+/m0/s1
• InChIKey: LKNVPXFVIXXDBZ-CAUGGUKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4S,5S,6S)-6-[(benzyloxy)methyl]-5-methyl-2,4-bis(2-phenylethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R,4S,5S,6S)-6-[(benzyloxy)methyl]-5-methyl-2,4-bis(2-phenylethyl)oxan-3-yl]acetamide
• Synonyms: BENZYL 2-ACETAMIDO-2-DEOXY-3,6-di-O-BENZYL-α-D-GLUCOPYRANOSIDE

Database IDs

• PubChem SID: 162105852
• PubChem CID: 71300186

CALCULATED PROPERTIES

• Acid pKa: 15.832442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.619597
• LogD (pH = 7.4): 6.6195984
• Log P: 6.6195984
• Molar Refractivity: 144.8226 cm^3
• Polarizability: 57.043972 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02154201

Purity: ≥98%