Isoraunescine

methyl (1R,15S,17R,18R,19S,20S)-17-hydroxy-18-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

Also Known As: ISORAUNESCINE|Isoraunescin|Indole alkaloid|methyl hydroxy-(3,4,5-trimethoxybenzoyl)oxy-[?]carboxylate|Yohimban-16-carboxylic acid, 18-hydroxy-17-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-|methyl (1R,15S,17R,18R,19S,20S)-17-hydroxy-18-(3,4,5-trimeth|yohimban-16-carboxylic acid, 18-hydroxy-17-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester,(3|A,16|A,17|A,18|A,20|A)-|3.beta., 17.alpha.,18.beta.-dihydroxy-, methyl ester, 17-(3,4,5-trimethoxybenzoate)|Yohimban-16-carboxylic acid, 18-hydroxy-17-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-|Yohimban-16-carboxylic acid,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-

Molecular Formula	C31H36N2O8
Molecular Weight	564.2472 g/mol
LogP	3.6
Topological Polar Surface Area	120.0 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	9
Rotatable Bonds	8
Exact Mass	564.2472
Monoisotopic Mass	564.2472
Heavy Atoms	41
Complexity	937.0

Chemical Identifiers

CAS Number	483-07-8
SMILES	COC1=CC(=CC(=C1OC)OC)C(=O)O[C@H]2[C@@H](C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]2C(=O)OC)NC6=CC=CC=C56)O
InChIKey	ULKKVMYTACUXQA-UTYXIPFNSA-N