Ilimaquinone

• CAS: 71678-03-0
• Catalog Number: ACM71678030
• Category: Inhibitors
• Molecular Weight: 358.5
• Molecular Formula: C22H30O4
• Description: Ilimaquinone, a marine sponge metabolite, displays anticancer activity via GADD153-mediated pathway.
• Synonyms: 5-Epiilimaquinone
• IUPAC Name: 3-[[(1R,2S,4aS,8aS)-1,2,4a-Trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
• Canonical SMILES: CC1CCC2(C(C1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C
• InChI: InChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h11,14,18,24H,1,6-10,12H2,2-5H3/t14-,18+,21+,22+/m0/s1
• InChI Key: JJWITJNSXCXULM-YVUMSICPSA-N
• Boiling Point: 478.4±45.0 °C
• Melting Point: 108-110 °C
• Flash Point: 159.9±22.2 °C
• Density: 1.14±0.1 g/cm³
• Appearance: Solid
• Storage: Powder-20°C, 3 years; In solvent-80°C. 6 months; -20°C, 1 month.
• Complexity: 728
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 4
• Exact Mass: 358.21440943
• Heavy Atom Count: 26
• Isomeric SMILES: C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C
• Monoisotopic Mass: 358.21440943
• Physical State: Powder
• Refractive Index: 1.55
• Shipping: Can be shipped at room temperature, where not in use may vary.
• Source: Marine sponge Halichondria sp.
• Storage Conditions: Powder: -20°C for 3 years In solvent: -80°C for 2 years
• Topological Polar Surface Area: 63.6 Ų