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

• ChemBase ID: 191966
• Molecular Formular: C35H34O18
• Molecular Mass: 742.63366
• Monoisotopic Mass: 742.17451425
• SMILES: c1(=O)c2c(occ1c1cc(c(OC(=O)C)cc1)OC(=O)C)cc(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)cc2OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(=O)C)c3c(c2)occ(c3=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)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3/t29-,32-,33+,34-,35-/m1/s1
• InChIKey: WSMQBJMPWPNLTJ-MCEIUOFSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247876
• PubChem CID: 14656730

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 1.3522195
• LogD (pH = 7.4): 1.3522195
• Log P: 1.3522195
• Molar Refractivity: 169.8687 cm^3
• Polarizability: 68.49101 Å^3
• Polar Surface Area: 228.86 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds