6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 197787
• Molecular Formular: C29H27NO6S
• Molecular Mass: 517.59278
• Monoisotopic Mass: 517.15590859
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)CCC3)C)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C29H27NO6S/c1-18-11-13-21(14-12-18)37(33,34)30-25(17-20-7-4-3-5-8-20)29(32)35-26-16-15-23-22-9-6-10-24(22)28(31)36-27(23)19(26)2/h3-5,7-8,11-16,25,30H,6,9-10,17H2,1-2H3/t25-/m0/s1
• InChIKey: GCXJVCVUGVLRGC-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC Traditional name: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164253697
• PubChem CID: 1751887

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.822618
• LogD (pH = 7.4): 5.822202
• Log P: 5.8226237
• Molar Refractivity: 139.8677 cm^3
• Polarizability: 54.75932 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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