Ingenol-20-isobutyrate
Basic information
- CAS
74690-91-8- Standard SMILES
CC1=CC23C(=O)[C@H](C=C(COC(=O)C(C)C)[C@H](O)[C@@]2(O)[C@@H]1O)[C@H]1[C@@H](C[C@@H]3C)C1(C)C- InChIKey
XLAPKZMXOAISFW-MGMYKFMNSA-N- Molecular formula
- C24H34O6
- Average molar mass
- 418.5 g/mol
- Monoisotopic mass
- 418.2355388
Overview
RN given refers to (1aR-(1aalpha,2alpha,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-isomer
Names & identifiers
- Preferred name
- Ingenol-20-isobutyrate
- IUPAC
- [(4R,5S,6S,9R,10R,12R,14S)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-methylpropanoate
- English name
- ingenol-20-isobutyrate
- Molecular formula
- C24H34O6
- Molecular weight
- 418.52316
Names & synonyms
Ingenol-20-isobutyrate20-O-Isobutyrylingenol74690-91-8Propanoic acid, 2-methyl-, (1a,2,5,5a,6,9,10,10a-octahydro-5,5a,6-trihydroxy-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-4-yl)methyl ester, (1aR-(1aalpha,2alpha,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-Propanoic acid, 2-methyl-, (1a,2,5,5a,6,9,10,10a-octahydro-5,5a,6-trihydroxy-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-4-yl)methyl ester, (1aR-(1aalpha,2beta,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-RefChem:148290DTXSID00996212[(4R,5S,6S,9R,10R,12R,14S)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-methylpropanoate(5,5a,6-Trihydroxy-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 2-methylpropanoate[(1aR,2R,5S,5aS,6R,9S,10aR)-5,5a,6-trihydroxy-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 2-methylpropanoate
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 854
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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