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

• ChemBase ID: 188808
• Molecular Formular: C30H31NO11
• Molecular Mass: 581.56724
• Monoisotopic Mass: 581.18971082
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1cc2c(c(=O)c(c(o2)C)c2ccccc2)cc1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(c(c3=O)c2ccccc2)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C30H31NO11/c1-15-25(20-9-7-6-8-10-20)27(36)22-12-11-21(13-23(22)38-15)41-30-26(31-16(2)32)29(40-19(5)35)28(39-18(4)34)24(42-30)14-37-17(3)33/h6-13,24,26,28-30H,14H2,1-5H3,(H,31,32)/t24-,26-,28-,29-,30-/m1/s1
• InChIKey: GYXQEHNTUUSVMG-CXRHZIOTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244718
• PubChem CID: 12044191

CALCULATED PROPERTIES

• Acid pKa: 11.916848
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.0033484
• LogD (pH = 7.4): 2.003337
• Log P: 2.0033486
• Molar Refractivity: 144.2404 cm^3
• Polarizability: 57.184628 Å^3
• Polar Surface Area: 152.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds