LS-28599

[(2R,6R,10S,11R,13R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate

Also Known As: Daphnetoxin, 6,7-deepoxy-6,7-didehydro-5-deoxy-21-dephenyl-21-(phenylmethyl)-, 20-(4-(acetyloxy)-3-methoxybenzeneacetate)|[(2R,3aR,3bS,6aR,9aR,10R,11aR)-2-Benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl [4-(acetyloxy)-3-methoxyphenyl]acetate|[2-Benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl [4-(acetyloxy)-3-methoxyphenyl]acetate

Molecular Formula	C39H42O10
Molecular Weight	670.2778 g/mol
LogP	4.9644
Topological Polar Surface Area	126.82 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	10
Rotatable Bonds	9
Exact Mass	670.2778
Monoisotopic Mass	670.2778
Heavy Atoms	49
Complexity	1795.5645

Chemical Identifiers

CAS Number	71407-32-4
SMILES	C[C@@H]1C[C@]2([C@H]3[C@H]4C1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)OC(=O)C)OC)O)C)O[C@@](O3)(O2)CC7=CC=CC=C7)C(=C)C