3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 197522
• Molecular Formular: C30H29NO6S
• Molecular Mass: 531.61936
• Monoisotopic Mass: 531.17155865
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c2c3c(c(=O)oc2cc(c1)C)CCCC3)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C30H29NO6S/c1-19-12-14-22(15-13-19)38(34,35)31-25(18-21-8-4-3-5-9-21)30(33)37-27-17-20(2)16-26-28(27)23-10-6-7-11-24(23)29(32)36-26/h3-5,8-9,12-17,25,31H,6-7,10-11,18H2,1-2H3/t25-/m0/s1
• InChIKey: QGYLMWCPPLCOIW-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC Traditional name: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164253432
• PubChem CID: 1751254

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.2671866
• LogD (pH = 7.4): 6.266771
• Log P: 6.2671924
• Molar Refractivity: 144.4687 cm^3
• Polarizability: 56.598568 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