methyl 4-{[7-({3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoyl}oxy)-4-oxo-4H-chromen-3-yl]oxy}benzoate

• ChemBase ID: 183186
• Molecular Formular: C38H35NO10
• Molecular Mass: 665.6852
• Monoisotopic Mass: 665.22609633
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)Cc1ccc(OCc3ccccc3)cc1)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)C(Cc1ccc(cc1)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H35NO10/c1-38(2,3)49-37(43)39-31(20-24-10-14-27(15-11-24)45-22-25-8-6-5-7-9-25)36(42)48-29-18-19-30-32(21-29)46-23-33(34(30)40)47-28-16-12-26(13-17-28)35(41)44-4/h5-19,21,23,31H,20,22H2,1-4H3,(H,39,43)
• InChIKey: AOYJALJFCQXFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239096
• PubChem CID: 3370015

CALCULATED PROPERTIES

• Acid pKa: 12.664947
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 7.197107
• LogD (pH = 7.4): 7.1971045
• Log P: 7.197107
• Molar Refractivity: 179.0945 cm^3
• Polarizability: 69.399605 Å^3
• Polar Surface Area: 135.69 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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