8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 4-(4-methylbenzenesulfonamidomethyl)cyclohexane-1-carboxylate

• ChemBase ID: 181054
• Molecular Formular: C33H41NO6S
• Molecular Mass: 579.74674
• Monoisotopic Mass: 579.26545904
• SMILES: S(=O)(=O)(NCC1CCC(C(=O)Oc2cc3c(c4c(c(=O)o3)CCC4)cc2CCCCCC)CC1)c1ccc(cc1)C
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)C1CCC(CC1)CNS(=O)(=O)c1ccc(cc1)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C33H41NO6S/c1-3-4-5-6-8-25-19-29-27-9-7-10-28(27)33(36)40-31(29)20-30(25)39-32(35)24-15-13-23(14-16-24)21-34-41(37,38)26-17-11-22(2)12-18-26/h11-12,17-20,23-24,34H,3-10,13-16,21H2,1-2H3
• InChIKey: RVNYFXAZUZWRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 4-(4-methylbenzenesulfonamidomethyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 4-(4-methylbenzenesulfonamidomethyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164236964
• PubChem CID: 3850848

CALCULATED PROPERTIES

• Acid pKa: 10.403189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.6794157
• LogD (pH = 7.4): 7.679039
• Log P: 7.6794205
• Molar Refractivity: 159.6601 cm^3
• Polarizability: 62.847076 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds