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

• ChemBase ID: 196320
• Molecular Formular: C28H29NO7S
• Molecular Mass: 523.59736
• Monoisotopic Mass: 523.16647327
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C28H29NO7S/c1-6-17(3)25(29-37(32,33)20-10-7-16(2)8-11-20)28(31)35-24-14-13-22-21-12-9-19(34-5)15-23(21)27(30)36-26(22)18(24)4/h7-15,17,25,29H,6H2,1-5H3/t17-,25+/m0/s1
• InChIKey: HSYVSTOKIURTQV-SSOJOUAXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252230
• PubChem CID: 1800595

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.8068643
• LogD (pH = 7.4): 5.806449
• Log P: 5.8068695
• Molar Refractivity: 139.2611 cm^3
• Polarizability: 55.815914 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