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

• ChemBase ID: 305334
• Molecular Formular: C35H44O17
• Molecular Mass: 736.71366
• Monoisotopic Mass: 736.25784995
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(c(c1)O)OC)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O)C)OC(=O)/C=C/c1cc(c(cc1)O)OC)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O)O
• InChI: InChI=1S/C35H44O17/c1-17-28(42)31(48-18(2)37)33(49-19(3)38)35(47-17)52-32-29(43)34(46-13-12-21-7-10-24(44-4)23(40)14-21)50-26(16-36)30(32)51-27(41)11-8-20-6-9-22(39)25(15-20)45-5/h6-11,14-15,17,26,28-36,39-40,42-43H,12-13,16H2,1-5H3/b11-8+/t17-,26+,28-,29+,30+,31+,32+,33+,34+,35-/m0/s1
• InChIKey: FKQAKDVHZLFUIJ-QHQROHLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: (2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: 2'',3''-Diacetylmartynoside; Clerodenoside A

Database IDs

• CAS Number: 164022-75-7

CALCULATED PROPERTIES

• Acid pKa: 9.627362
• H Acceptors: 14
• H Donor: 5
• LogD (pH = 5.5): 1.9934322
• LogD (pH = 7.4): 1.9909122
• Log P: 1.9934644
• Molar Refractivity: 175.6707 cm^3
• Polarizability: 70.40428 Å^3
• Polar Surface Area: 235.43 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder