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

• ChemBase ID: 203629
• Molecular Formular: C27H27NO7S
• Molecular Mass: 509.57078
• Monoisotopic Mass: 509.15082321
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C)C(C)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H27NO7S/c1-15(2)24(28-36(31,32)19-9-6-16(3)7-10-19)27(30)34-23-13-12-21-20-11-8-18(33-5)14-22(20)26(29)35-25(21)17(23)4/h6-15,24,28H,1-5H3/t24-/m0/s1
• InChIKey: HWEPWHCSZLPWBM-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259539
• PubChem CID: 1766748

CALCULATED PROPERTIES

• Acid pKa: 10.360709
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.3622956
• LogD (pH = 7.4): 5.3618803
• Log P: 5.362301
• Molar Refractivity: 134.6601 cm^3
• Polarizability: 53.976685 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds