Ingenol dibenzoate

[(4S,5R,6R,9S,10R,12R,14R)-4-benzoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

Also Known As: Ingenol dibenzoate|KST-1A7188|KST-1A7189|[(4S,5R,6R,9S,10R,12R,14R)-4-Benzoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate|[(1ar,2s,5r,5ar,6s,9r,10ar)-6-(benzoyloxy)-5,5a-dihydroxy-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1h-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-4-yl]methyl benzoate|[6-(Benzoyloxy)-5,5a-dihydroxy-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-4-yl]methyl benzoate|6-(benzoyloxy)-4-((benzoyloxy)methyl)-1a alpha, 2 alpha,5 beta,5a beta,6 beta,9 alpha,10,10a alpha-octahydro-5,5a-dihydroxy-1,1,7,9-tetramethyl-1H-2,8a alpha-methanocyclopenta(a)cyclopropa(e)cyclo decen-11-one|6-(Benzoyloxy)-4-((benzoyloxy)methyl)-1aalpha,2 alpha,5beta,5abeta,6beta,9alpha,10,10aalpha-octahydro-5,5a-dihydroxy-1,1,7,9-tetramethyl-1H-2,8aalpha-methanocyclopenta(a)cyclopropa(e)cyclodecen-11-one

Molecular Formula	C34H36O7
Molecular Weight	556.2461 g/mol
LogP	4.1
Topological Polar Surface Area	110.0 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	7
Rotatable Bonds	7
Exact Mass	556.2461
Monoisotopic Mass	556.2461
Heavy Atoms	41
Complexity	1160.0

Chemical Identifiers

CAS Number	65987-46-4
SMILES	C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@@]4(C1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5)C)O)O)COC(=O)C6=CC=CC=C6
InChIKey	GIMKEHNOTHXONN-QZYSDMGUSA-N