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

• ChemBase ID: 197611
• Molecular Formular: C26H29NO6S
• Molecular Mass: 483.57656
• Monoisotopic Mass: 483.17155865
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)CCC3)C)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H29NO6S/c1-5-16(3)23(27-34(30,31)18-11-9-15(2)10-12-18)26(29)32-22-14-13-20-19-7-6-8-21(19)25(28)33-24(20)17(22)4/h9-14,16,23,27H,5-8H2,1-4H3/t16-,23-/m0/s1
• InChIKey: KNZVLUOZEKTOIU-HJPURHCSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253521
• PubChem CID: 1751392

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.498356
• LogD (pH = 7.4): 5.49794
• Log P: 5.498361
• Molar Refractivity: 128.8453 cm^3
• Polarizability: 50.703766 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