Asclepin

[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate

Also Known As: Asclepin|Asclepiadin|3'-O-Acetylcalotropin|Asclepin (Asclepiadin)|Calotropin, 3'-O-acetyl-|EINECS 253-110-8|((1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo(12.11.0.03,12.05,10.015,23.018,22)pentacosan-9-yl) acetate|(1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-13a-Formyl-3a,11a-dihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)icosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11-yl acetate|(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-9-yl acetate|(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl acetate|(2 alpha,3 beta,5 alpha)-3-((3-O-acetyl-4,6-dideoxy-D-erythro-hexopyranos-2-ulos-1-yl)oxy) card-20(22)-enolide|(2alpha(2S,3S,4S,6R),3beta,5alpha)-2,3-((4-Acetoxytetrahydro-3-hydroxy-6-methyl-2H-pyran-3,2-diyl)bis(oxy))-14-hydroxy-19-oxocard-20(22)-enolide|(2alpha,3beta,5alpha)-2,3-[[(2S,3S,4S,6R)-4-(Acetyloxy)tetrahydro-3-hydroxy-6-methyl-2H-pyran-3,2-diyl]bis(oxy)]-14-hydroxy-19-oxocard-20(22)-enolide|(2alpha,3beta,5alpha)-3-((3-O-Acetyl-4,6-dideoxy-D-erythro-hexopyranos-2-ulos-1-yl)oxy) card-20(22)-enolide|(3bbeta,5aalpha,6aalpha,7abeta,12abeta,13balpha)-11alpha-Acetoxy-3abeta,11abeta-dihydroxy-9alpha,15abeta-dimethyl-1beta-(5-oxo-2,5-dihydrofuran-3-yl)icosahydro-9H,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-13abeta-carbaldehyde|[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate|[2alpha(2S,3S,4S,6R),3beta,5alpha]-2,3-[[4-acetoxytetrahydro-3-hydroxy-6-methyl-2H-pyran-3,2-diyl]bis(oxy)]-14-hydroxy-19-oxocard-20(22)-enolide|13a-formyl-3a,11a-dihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)icosahydro-1h,7ah-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11-yl acetate|253-110-8|3beta,2alpha-[[(2S,3S,4S,6R)-4-(Acetoxy)tetrahydro-3-hydroxy-6-methyl-2H-pyran-2,3-diyl]bisoxy]-14-hydroxy-19-oxo-5alpha-card-20(22)-enolide|Card-20(22)-enolide, 2,3-[[(2S,3S,4S,6R)-4-(acetyloxy)tetrahydro-3-hydroxy-6-methyl-2H-pyran-3,2-diyl]bis(oxy)]-14-hydroxy-19-oxo-, (2alpha,3beta,5alpha)-|Card-20(22)-enolide, 2,3-[[4-(acetyloxy)tetrahydro-3-hydroxy-6-methyl-2H-pyran-3,2-diyl]bis(oxy)]-14-hydroxy-19-oxo-, [2alpha(2S,3S,4S,6R),3beta,5alpha]-|Card-20(22)-enolide, 3-[(3-O-acetyl-4,6-dideoxy-D-erythro-hexopyranos-2-ulos-1-yl)oxy]-2,14-dihydroxy-19-oxo-, (2.alpha.,3.beta.,5.alpha.)-

Molecular Formula	C31H42O10
Molecular Weight	574.2778 g/mol
LogP	1.5
Topological Polar Surface Area	138.0 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	10
Rotatable Bonds	4
Exact Mass	574.2778
Monoisotopic Mass	574.2778
Heavy Atoms	41
Complexity	1170.0

Chemical Identifiers

CAS Number	36573-63-4
SMILES	C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)OC(=O)C
InChIKey	OXKMZIABKYHLAR-SVDYBJNLSA-N