(4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-oxo-3-(2-oxo-2-phenylethoxy)propoxy]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl benzoate

• ChemBase ID: 159090
• Molecular Formular: C48H44N2O12
• Molecular Mass: 840.86916
• Monoisotopic Mass: 840.28942486
• SMILES: [C@H]1([C@@H]([C@H](O[C@@H]2COC(O[C@H]12)c1ccccc1)OC[C@@H](C(=O)OCC(=O)c1ccccc1)NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)C)OC(=O)c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1[C@@H](OC[C@@H](C(=O)OCC(=O)c2ccccc2)NC(=O)OCC2c3ccccc3c3c2cccc3)O[C@H]2[C@@H]([C@@H]1OC(=O)c1ccccc1)OC(OC2)c1ccccc1
• InChI: InChI=1S/C48H44N2O12/c1-29(51)49-41-43(61-44(53)31-17-7-3-8-18-31)42-40(28-58-46(62-42)32-19-9-4-10-20-32)60-47(41)57-26-38(45(54)56-27-39(52)30-15-5-2-6-16-30)50-48(55)59-25-37-35-23-13-11-21-33(35)34-22-12-14-24-36(34)37/h2-24,37-38,40-43,46-47H,25-28H2,1H3,(H,49,51)(H,50,55)/t38-,40+,41+,42-,43+,46?,47-/m0/s1
• InChIKey: FJDRGSPYAKZQMA-KYKFMQSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-oxo-3-(2-oxo-2-phenylethoxy)propoxy]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl benzoate
• IUPAC Traditional name: (4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-oxo-3-(2-oxo-2-phenylethoxy)propoxy]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl benzoate
• Synonyms: (S)-O-[2-(Acetylamino)-3-O-benzoyl-2-deoxy-4,6-O-(phenylmethylene)-α-D-galactopyranosyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-serine 2-Oxo-2-phenylethyl Ester; (S)-O-[2-(Acetylamino)-3-O-benzoyl-2-deoxy-4,6-O-benzylidene-α-D-galactopyranosyl]-N-9-Fmoc-L-serine Phenacyl Ester

Database IDs

• CAS Number: 171973-67-4
• PubChem SID: 162253225
• PubChem CID: 71312792

CALCULATED PROPERTIES

• Acid pKa: 11.97829
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 6.9780316
• LogD (pH = 7.4): 6.9780216
• Log P: 6.9780316
• Molar Refractivity: 221.0118 cm^3
• Polarizability: 88.45722 Å^3
• Polar Surface Area: 174.02 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A168165

Intermediate in the preparation of STn Epitope