Ingenol Disoxate
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3,5-diethyl-1,2-oxazole-4-carboxylate
Molecular Identity
Ingenol Disoxate
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3,5-diethyl-1,2-oxazole-4-carboxylate
PubChem CID: 57410862
2D Structure
Properties
C28H37NO7
Molecular Formula
499.60
Molecular Weight
g/mol
499.2570
Exact Mass
Da
2.6
XLogP
Drug-like (Lipinski: < 5)
130
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
8
H-Bond Acceptors
1020
Complexity
SMILES
Canonical SMILES
SMILES: CCC1=C(C(=NO1)CC)C(=O)OC2C(=CC34C2(C(C(=CC(C3=O)C5C(C5(C)C)CC4C)CO)O)O)CIsomeric SMILES
SMILES: CCC1=C(C(=NO1)CC)C(=O)O[C@H]2C(=C[C@@]34[C@@]2([C@@H](C(=C[C@H](C3=O)[C@H]5[C@H](C5(C)C)C[C@H]4C)CO)O)O)CSynonyms(20)
Ingenol disoxate1383547-60-1Disoxate d'ingenolDisoxato de ingenol3B100VJ4ZWLEO43204LEO 43204LEO-432044-Isoxazolecarboxylic acid, 3,5-diethyl-, (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(E)cyclodecen-6-yl esteringenoli disoxasRefChem:791029(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo(7.5.1.0^(1,5).0^(10,12))pentadeca-2,7-dien-4-yl 3,5-diethyl-1,2-oxazole-4-carboxylate812-481-1Ingenol disoxate [INN][(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3,5-diethyl-1,2-oxazole-4-carboxylate
Data from PubChem (NCBI)
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