[(2R,3S,4S,5R,6R)-6-{[(4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-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: 173202
• Molecular Formular: C31H41NO16
• Molecular Mass: 683.65434
• Monoisotopic Mass: 683.24253424
• 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)OC)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)OC)NC(=O)C
• InChI: InChI=1S/C31H41NO16/c1-14(33)32-23-26(24-22(45-30(23)39-7)13-41-29(47-24)19-8-10-20(38-6)11-9-19)48-31-28(44-18(5)37)27(43-17(4)36)25(42-16(3)35)21(46-31)12-40-15(2)34/h8-11,21-31H,12-13H2,1-7H3,(H,32,33)/t21-,22-,23-,24+,25+,26-,27+,28-,29?,30+,31+/m1/s1
• InChIKey: ZGKQUQNYRXSUFE-BHLJGADGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6R)-6-{[(4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-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)-7-acetamido-6-methoxy-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: Methyl 2-(Acetylamino)-2-deoxy-4,6-O-[(4-methoxyphenyl)methylene]-3-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)-α-D-galactopyranoside; Methyl 2-Acetamido-2-deoxy-4,6-anisolydene-O-[β-D- (2,3,4,6-tetraacetyl) galactopyranosyl]-α-D-galactopyranoside

Database IDs

• CAS Number: 316139-74-9
• PubChem SID: 164229112
• PubChem CID: 71750160

CALCULATED PROPERTIES

• Acid pKa: 11.964349
• H Acceptors: 12
• H Donor: 1
• LogD (pH = 5.5): 0.4236257
• LogD (pH = 7.4): 0.42361557
• Log P: 0.42362607
• Molar Refractivity: 154.142 cm^3
• Polarizability: 63.71643 Å^3
• Polar Surface Area: 198.91 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Crystalline Solid
• Melting Point: 105-107°C