N-(5-{1-hydroxy-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-3-yl}-5-methylhexyl)ethane-1-sulfonamide

• ChemBase ID: 128680
• Molecular Formular: C25H39NO4S
• Molecular Mass: 449.64646
• Monoisotopic Mass: 449.25997973
• SMILES: C12CC=C(C)CC1c1c(OC2(C)C)cc(C(C)(C)CCCCNS(=O)(=O)CC)cc1O
• Canonical SMILES: CCS(=O)(=O)NCCCCC(c1cc(O)c2c(c1)OC(C1C2CC(=CC1)C)(C)C)(C)C
• InChI: InChI=1S/C25H39NO4S/c1-7-31(28,29)26-13-9-8-12-24(3,4)18-15-21(27)23-19-14-17(2)10-11-20(19)25(5,6)30-22(23)16-18/h10,15-16,19-20,26-27H,7-9,11-14H2,1-6H3
• InChIKey: UMJJTCXPFDHKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{1-hydroxy-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-3-yl}-5-methylhexyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(5-{1-hydroxy-6,6,9-trimethyl-6aH,7H,10H,10aH-benzo[c]isochromen-3-yl}-5-methylhexyl)ethanesulfonamide
• Synonyms: O-2113

Database IDs

• PubChem SID: 162222986
• PubChem CID: 11775273
• Chemspider ID: 26333261
• Wikipedia Title: O-2113

CALCULATED PROPERTIES

• Acid pKa: 9.980837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.810531
• LogD (pH = 7.4): 4.8094144
• Log P: 4.8105454
• Molar Refractivity: 127.2606 cm^3
• Polarizability: 50.050945 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true