propyl 4-({7-[(2-{[(tert-butoxy)carbonyl]amino}propanoyl)oxy]-5-hydroxy-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 182585
• Molecular Formular: C27H29NO10
• Molecular Mass: 527.51986
• Monoisotopic Mass: 527.17914613
• SMILES: c12c(=O)c(coc1cc(cc2O)OC(=O)C(NC(=O)OC(C)(C)C)C)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)c(O)cc(c2)OC(=O)C(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C27H29NO10/c1-6-11-34-25(32)16-7-9-17(10-8-16)36-21-14-35-20-13-18(12-19(29)22(20)23(21)30)37-24(31)15(2)28-26(33)38-27(3,4)5/h7-10,12-15,29H,6,11H2,1-5H3,(H,28,33)
• InChIKey: XCPSYYGVXBFPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-({7-[(2-{[(tert-butoxy)carbonyl]amino}propanoyl)oxy]-5-hydroxy-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: propyl 4-{[7-({2-[(tert-butoxycarbonyl)amino]propanoyl}oxy)-5-hydroxy-4-oxochromen-3-yl]oxy}benzoate

Database IDs

• PubChem SID: 164238495
• PubChem CID: 5914302

CALCULATED PROPERTIES

• Acid pKa: 7.924487
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 5.1981263
• LogD (pH = 7.4): 5.0872736
• Log P: 5.1997433
• Molar Refractivity: 134.6532 cm^3
• Polarizability: 52.088955 Å^3
• Polar Surface Area: 146.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds