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

• ChemBase ID: 197449
• 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)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)OC)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C27H27NO7S/c1-5-17(3)25(28-36(31,32)20-10-6-16(2)7-11-20)27(30)34-19-9-13-22-21-12-8-18(33-4)14-23(21)26(29)35-24(22)15-19/h6-15,17,25,28H,5H2,1-4H3/t17-,25+/m0/s1
• InChIKey: KZJDIHYBFQCOAJ-SSOJOUAXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253359
• PubChem CID: 1751127

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.293443
• LogD (pH = 7.4): 5.2930274
• Log P: 5.2934484
• Molar Refractivity: 134.2199 cm^3
• Polarizability: 54.051025 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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