[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[5-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 186406
• Molecular Formular: C35H34O18
• Molecular Mass: 742.63366
• Monoisotopic Mass: 742.17451425
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1cc2c(c(=O)cc(o2)c2cc(c(OC(=O)C)cc2)OC(=O)C)c(c1)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(=O)C)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3/t30-,32-,33+,34-,35-/m1/s1
• InChIKey: JDAPIOVVXOAJOM-VSSHJLDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[5-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[5-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164242316
• PubChem CID: 16396576

CALCULATED PROPERTIES

• Acid pKa: 15.029498
• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 0.98203623
• LogD (pH = 7.4): 0.98203623
• Log P: 0.98203623
• Molar Refractivity: 171.0997 cm^3
• Polarizability: 68.4899 Å^3
• Polar Surface Area: 228.86 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds