7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 199356
• Molecular Formular: C25H27NO6S
• Molecular Mass: 469.54998
• Monoisotopic Mass: 469.15590859
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c2c3c(c(=O)oc2cc(c1)C)CCC3)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H27NO6S/c1-14(2)23(26-33(29,30)17-10-8-15(3)9-11-17)25(28)32-21-13-16(4)12-20-22(21)18-6-5-7-19(18)24(27)31-20/h8-14,23,26H,5-7H2,1-4H3/t23-/m0/s1
• InChIKey: MKWJDKHJBOMBKU-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164255266
• PubChem CID: 1755132

CALCULATED PROPERTIES

• Acid pKa: 10.360709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.053787
• LogD (pH = 7.4): 5.0533714
• Log P: 5.0537925
• Molar Refractivity: 124.2443 cm^3
• Polarizability: 48.867176 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds