(2R,3R,4S,5R,6R)-5-(acetyloxy)-6-{2-[3-(acetyloxy)-4-methoxyphenyl]ethoxy}-2-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl (2E)-3-[4-(acetyloxy)-3-methoxyphenyl]prop-2-enoate

• ChemBase ID: 304692
• Molecular Formular: C47H56O24
• Molecular Mass: 1004.93314
• Monoisotopic Mass: 1004.31615267
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(c(c1)OC(=O)C)OC)OC(=O)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)/C=C/c1cc(c(cc1)OC(=O)C)OC)COC(=O)C
• Canonical SMILES: COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OCCc2ccc(c(c2)OC(=O)C)OC)ccc1OC(=O)C
• InChI: InChI=1S/C47H56O24/c1-23(48)60-21-37-40(64-27(5)52)42(65-28(6)53)45(67-30(8)55)47(69-37)71-43-41(70-39(56)16-13-31-12-15-34(62-25(3)50)35(19-31)58-10)38(22-61-24(2)49)68-46(44(43)66-29(7)54)59-18-17-32-11-14-33(57-9)36(20-32)63-26(4)51/h11-16,19-20,37-38,40-47H,17-18,21-22H2,1-10H3/b16-13+/t37-,38-,40-,41-,42+,43+,44-,45-,46-,47+/m1/s1
• InChIKey: JQFLAACXBSGWAY-MPHHLWRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6R)-5-(acetyloxy)-6-{2-[3-(acetyloxy)-4-methoxyphenyl]ethoxy}-2-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl (2E)-3-[4-(acetyloxy)-3-methoxyphenyl]prop-2-enoate
• IUPAC Traditional name: (2R,3R,4S,5R,6R)-5-(acetyloxy)-6-{2-[3-(acetyloxy)-4-methoxyphenyl]ethoxy}-2-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl (2E)-3-[4-(acetyloxy)-3-methoxyphenyl]prop-2-enoate
• Synonyms: NPD-N

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• H Acceptors: 15
• H Donor: 0
• LogD (pH = 5.5): 2.5327086
• LogD (pH = 7.4): 2.5327086
• Log P: 2.5327086
• Molar Refractivity: 232.1234 cm^3
• Polarizability: 94.216576 Å^3
• Polar Surface Area: 292.08 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder