[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate

• ChemBase ID: 188894
• Molecular Formular: C33H35NO13
• Molecular Mass: 653.6299
• Monoisotopic Mass: 653.21084019
• SMILES: c1(c(=O)c2c(oc1C)cc(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(c(c3=O)c2ccc3c(c2)OCCCO3)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C33H35NO13/c1-16-28(21-7-10-24-26(13-21)41-12-6-11-40-24)30(39)23-9-8-22(14-25(23)43-16)46-33-29(34-17(2)35)32(45-20(5)38)31(44-19(4)37)27(47-33)15-42-18(3)36/h7-10,13-14,27,29,31-33H,6,11-12,15H2,1-5H3,(H,34,35)/t27-,29-,31-,32-,33-/m1/s1
• InChIKey: QDJSDLWLSPZZTC-BZTKZSPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164244804
• PubChem CID: 16397206

CALCULATED PROPERTIES

• Acid pKa: 11.918266
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 1.5764406
• LogD (pH = 7.4): 1.5764292
• Log P: 1.5764409
• Molar Refractivity: 160.0632 cm^3
• Polarizability: 63.401375 Å^3
• Polar Surface Area: 171.22 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds