Acetylgitoxin-alpha

[(3S,5R,8R,9S,10S,13R,16R,17R)-3-[(2S,4S,5R,6R)-4,5-bis[[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy]-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

Also Known As: Acetylgitoxin-alpha|alpha-Acetylgitoxin|Acetylgitoxin-alpha [German]|Gitoxigenin + zuckerkette wie bei acetyl-digitoxin-alpha|Gitoxigenin + zuckerkette wie bei acetyl-digitoxin-alpha [German]|5-beta-Card-20(22)-enolide, 3-beta-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-alpha-dihydroxy-, 16-acetate|((3S,5R,8R,9S,10S,13R,16R,17R)-3-((2S,4S,5R,6R)-4,5-bis(((2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy)-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-16-yl) acetate|[(3S,5R,8R,9S,10S,13R,16R,17R)-3-[(2S,4S,5R,6R)-4,5-bis[[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy]-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

Molecular Formula	C43H66O15
Molecular Weight	822.4402 g/mol
LogP	1.6
Topological Polar Surface Area	209.0 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	15
Rotatable Bonds	9
Exact Mass	822.4402
Monoisotopic Mass	822.4402
Heavy Atoms	58
Complexity	1560.0

Chemical Identifiers

CAS Number	29362-48-9
SMILES	C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2C[C@H](O[C@@H]([C@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)O)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(C[C@H]([C@@H]7C8=CC(=O)OC8)OC(=O)C)O)C)C)O)O
InChIKey	SZHBGTRKQDNXNC-RIYHBKJUSA-N