8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 195358
• Molecular Formular: C27H27NO7S
• Molecular Mass: 509.57078
• Monoisotopic Mass: 509.15082321
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)ccc(c3)OC)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C27H27NO7S/c1-16(2)13-24(28-36(31,32)20-9-5-17(3)6-10-20)27(30)34-19-8-12-22-21-11-7-18(33-4)14-23(21)26(29)35-25(22)15-19/h5-12,14-16,24,28H,13H2,1-4H3/t24-/m1/s1
• InChIKey: LBSZMSXOVWRAKD-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164251268
• PubChem CID: 1748808

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 5.2154894
• LogD (pH = 7.4): 5.2150745
• Log P: 5.2154946
• Molar Refractivity: 134.2969 cm^3
• Polarizability: 54.05103 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 10.361514
• H Acceptors: 5

PROPERTIES

Product Information

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