Ilimaquinone

CAS	71678-03-0
Structure
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
Molecular Weight	358.5
Molecular Formula	C22H30O4
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
Purity	95%+
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
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	63.6 Ų