[(2R,3S,4S,5R,6R)-6-{[(4aR,6S,7R,8R,8aR)-6-(benzyloxy)-7-acetamido-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

• ChemBase ID: 161347
• Molecular Formular: C37H45NO16
• Molecular Mass: 759.7503
• Monoisotopic Mass: 759.27383437
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@@H]1[C@@H]([C@H](O[C@H]2[C@@H]1OC(OC2)c1ccc(cc1)OC)OCc1ccccc1)NC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1)C1OC[C@@H]2[C@H](O1)[C@H](O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]([C@H](O2)OCc1ccccc1)NC(=O)C
• InChI: InChI=1S/C37H45NO16/c1-19(39)38-29-32(54-37-34(50-23(5)43)33(49-22(4)42)31(48-21(3)41)27(52-37)17-45-20(2)40)30-28(51-36(29)46-16-24-10-8-7-9-11-24)18-47-35(53-30)25-12-14-26(44-6)15-13-25/h7-15,27-37H,16-18H2,1-6H3,(H,38,39)/t27-,28-,29-,30+,31+,32-,33+,34-,35?,36+,37+/m1/s1
• InChIKey: FXPRHDJHAMNBSH-XQXPDUBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6R)-6-{[(4aR,6S,7R,8R,8aR)-6-(benzyloxy)-7-acetamido-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6R)-6-{[(4aR,6S,7R,8R,8aR)-6-(benzyloxy)-7-acetamido-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• Synonyms: Benzyl 2-Acetamido-2-deoxy-4,6-O-(4'-methoxybenzylidene)-3-O-(2',3',4',6'-tetra- O-acetyl-β-D-galactopyranosyl)-α-D-galactopyranoside

Database IDs

• CAS Number: 121785-18-0
• PubChem SID: 162255482
• PubChem CID: 71313742

CALCULATED PROPERTIES

• Acid pKa: 12.057576
• H Acceptors: 12
• H Donor: 1
• LogD (pH = 5.5): 2.148099
• LogD (pH = 7.4): 2.1480908
• Log P: 2.1480992
• Molar Refractivity: 178.7546 cm^3
• Polarizability: 73.17625 Å^3
• Polar Surface Area: 198.91 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false