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

• ChemBase ID: 184330
• Molecular Formular: C39H37NO10
• Molecular Mass: 679.71178
• Monoisotopic Mass: 679.24174639
• SMILES: c1(c(=O)c2c(oc1C)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)Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)C(Cc1ccc(cc1)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C39H37NO10/c1-24-35(48-29-17-13-27(14-18-29)36(42)45-5)34(41)31-20-19-30(22-33(31)47-24)49-37(43)32(40-38(44)50-39(2,3)4)21-25-11-15-28(16-12-25)46-23-26-9-7-6-8-10-26/h6-20,22,32H,21,23H2,1-5H3,(H,40,44)
• InChIKey: XEFVNTPBZZZFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240240
• PubChem CID: 3798134

CALCULATED PROPERTIES

• Acid pKa: 12.713137
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 7.3991795
• LogD (pH = 7.4): 7.3991776
• Log P: 7.3991795
• Molar Refractivity: 184.9136 cm^3
• Polarizability: 71.236694 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