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

• ChemBase ID: 196616
• Molecular Formular: C32H30N2O6S
• Molecular Mass: 570.6554
• Monoisotopic Mass: 570.18245769
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c2c3c(c(=O)oc2cc(c1)C)CCCC3)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1c[nH]c2c1cccc2)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C32H30N2O6S/c1-19-11-13-22(14-12-19)41(37,38)34-27(17-21-18-33-26-10-6-5-7-23(21)26)32(36)40-29-16-20(2)15-28-30(29)24-8-3-4-9-25(24)31(35)39-28/h5-7,10-16,18,27,33-34H,3-4,8-9,17H2,1-2H3/t27-/m0/s1
• InChIKey: MUXKGRBBGMJPCA-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252526
• PubChem CID: 1749256

CALCULATED PROPERTIES

• Acid pKa: 10.360461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.3659487
• LogD (pH = 7.4): 6.365533
• Log P: 6.3659544
• Molar Refractivity: 155.5552 cm^3
• Polarizability: 61.791153 Å^3
• Polar Surface Area: 114.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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