(6aR,10aR)-3-[6-(1H-imidazol-1-yl)-2-methylhexan-2-yl]-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-1-ol

• ChemBase ID: 128682
• Molecular Formular: C26H36N2O2
• Molecular Mass: 408.57624
• Monoisotopic Mass: 408.2776784
• SMILES: CC(C)(CCCCn1ccnc1)c1cc2OC(C)(C)[C@@H]3CC=C(C)C[C@H]3c2c(O)c1
• Canonical SMILES: CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(CCCCn1ccnc1)(C)C
• InChI: InChI=1S/C26H36N2O2/c1-18-8-9-21-20(14-18)24-22(29)15-19(16-23(24)30-26(21,4)5)25(2,3)10-6-7-12-28-13-11-27-17-28/h8,11,13,15-17,20-21,29H,6-7,9-10,12,14H2,1-5H3/t20-,21-/m1/s1
• InChIKey: RZGSWWCABDVBGX-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6aR,10aR)-3-[6-(1H-imidazol-1-yl)-2-methylhexan-2-yl]-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-1-ol
• IUPAC Traditional name: (6aR,10aR)-3-[6-(imidazol-1-yl)-2-methylhexan-2-yl]-6,6,9-trimethyl-6aH,7H,10H,10aH-benzo[c]isochromen-1-ol
• Synonyms: O-2545

Database IDs

• CAS Number: 874745-42-3
• PubChem SID: 162222988
• PubChem CID: 23658294
• Wikipedia Title: O-2545

CALCULATED PROPERTIES

• Acid pKa: 9.984597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.158684
• LogD (pH = 7.4): 5.621739
• Log P: 5.6915736
• Molar Refractivity: 123.3341 cm^3
• Polarizability: 47.39872 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Legal Status: Unscheduled