AC1MI3GT

[(5S)-8-[2-[[(3S,5S,8R,9S,10S,13R,17S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxooxolan-3-yl)-2,3,4,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide

Also Known As: Card-20(22)-enolide, 5,14-dihydroxy-3-(((3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-azoniabicyclo(3.2.1)oct-8-yl)acetyl)oxy)-19-oxo-, bromide, (3-beta,(1-alpha,3-beta(S), 5-alpha),5-beta)-|(14xi,20xi)-5,14-Dihydroxy-3beta-[({(1S)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium-8-yl}acetyl)oxy]-19-oxo-5beta,17alpha-card-15-enolide bromide|[(5S)-8-[2-[[(3S,5S,8R,9S,10S,13R,17S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxooxolan-3-yl)-2,3,4,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide|5,14-Dihydroxy-3-[({3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium-8-yl}acetyl)oxy]-19-oxocard-15-enolide bromide

Molecular Formula	C42H56BrNO10
Molecular Weight	813.3088 g/mol
LogP	0.7683
Topological Polar Surface Area	156.66 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	10
Rotatable Bonds	9
Exact Mass	813.3088
Monoisotopic Mass	813.3088
Heavy Atoms	54
Complexity	1641.932

Chemical Identifiers

CAS Number	97817-83-9
SMILES	C[C@]12CC[C@H]3[C@H](C1(C=C[C@H]2C4CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)C[N+]6([C@H]7CCC6CC(C7)OC(=O)C(CO)C8=CC=CC=C8)C)C=O)O.[Br-]