Ingenol 3,5,20-triacetate
Basic information
- CAS
30220-45-2- Standard SMILES
CC(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(C)=O)[C@@]3(O)[C@@H]1OC(C)=O)[C@H](C)C[C@@H]1[C@H]2C1(C)C- InChIKey
IMTIXJBINQBHFH-JETAQZOISA-N- Molecular formula
- C26H34O8
- Average molar mass
- 474.5 g/mol
- Monoisotopic mass
- 474.22536804
Overview
ingenol-3,5,20-triacetate has been reported in Euphorbia trigona and Euphorbia lactea with data available.
Names & identifiers
- Preferred name
- Ingenol 3,5,20-triacetate
- IUPAC
- [(1S,4S,5R,6R,9S,10R,12R,14R)-4,6-diacetyloxy-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate
Names & synonyms
Ingenol-3,5,20-triacetate30220-45-2Ingenol 3,5,20-triacetateJJ7S550U27RD 3-2118RefChem:148291Ingenol triacetateUNII-JJ7S550U27BRN 2230536[(1S,4S,5R,6R,9S,10R,12R,14R)-4,6-diacetyloxy-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate1H-2,8a-Methanocyclopenta(a)cyclopropa(e)cyclodecen-11-one, 1a,2,5,5a,6,9,10,10a-octahydro-4-(hydroxymethyl)-1,1,7,9-tetramethyl-5,5a,6-trihydroxy-, 4,5,6-triacetate, (1ar,2S,5R,5ar, 6S,8as,9R,10aR)-Ingenol, 3,5,20-triacetate
Show more names
SCHEMBL2038691DTXSID509526013,5,20-TRI-O-ACETYLINGENOLRD3-2118Q27281531(1aR,2S,5R,5aR,6S,8aS,9R,10aR)-4-[(Acetyloxy)methyl]-5a-hydroxy-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulene-5,6-diyl diacetate1H-2,8A-METHANOCYCLOPENTA(A)CYCLOPROPA(E)CYCLODECEN-11-ONE, 5,6-BIS(ACETYLOXY)-4-((ACETYLOXY)METHYL)-1A,2,5,5A,6,9,10,10A-OCTAHYDRO-5A-HYDROXY-1,1,7,9-TETRAMETHYL-, (1AR,2S,5R,5AR,6S,8AS,9R,10AR)-1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one, 5,6-bis(acetyloxy)-4-[(acetyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5a-hydroxy-1,1,7,9-tetramethyl-, (1aR,2S,5R,5aR,6S,8aS,10aR)-
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 1,020
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