Stemphone

[(E,2S,3S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-yl] acetate

Also Known As: Stemphone|Cochlioquinone A, 21,22-didehydro-, (21E)-|[(E,2S,3S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-yl] acetate|((E,2S,3S)-2-((3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano(3,2-a)xanthen-9-yl)-4-methylhex-4-en-3-yl) acetate

Molecular Formula	C30H42O8
Molecular Weight	530.28796 g/mol
LogP	3.7373
Topological Polar Surface Area	119.36 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	8
Rotatable Bonds	5
Exact Mass	530.28796
Monoisotopic Mass	530.28796
Heavy Atoms	38
Complexity	1123.5647

Chemical Identifiers

CAS Number	54854-92-1
SMILES	C/C=C(\C)/[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C