Basic information
- CAS
74690-92-9- Standard SMILES
CCC(=O)OC1C(C)=CC23C(=O)C(C=C(COC(=O)C(C)C)C(O)C12O)C1C(CC3C)C1(C)C- InChIKey
JKKMLPTVKDIBRS-UHFFFAOYSA-N- Molecular formula
- C27H38O7
- Average molar mass
- 474.6 g/mol
- Monoisotopic mass
- 474.26175355
Overview
Ingenol-pib has been reported in Euphorbia cotinifolia with data available.
Names & identifiers
- Preferred name
- Ingenol-3-propionate-20-isobutyrate
- IUPAC
- (5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-propanoyloxy-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl)methyl 2-methylpropanoate
- English name
- ingenol-3-propionate-20-isobutyrate
- Molecular formula
- C27H38O7
- Molecular weight
- 474.58642
Names & synonyms
Ingenol-pib74690-92-920-O-Isobutyryl-3-O-propionylingenolIngenol-3-propionate-20-isobutyrate(5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-propanoyloxy-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl)methyl 2-methylpropanoate(5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-propanoyloxy-7-tetracyclo(7.5.1.01,5.010,12)pentadeca-2,7-dienyl)methyl 2-methylpropanoateRefChem:148292DTXSID60996213[5,5a-dihydroxy-1,1,7,9-tetramethyl-11-oxo-6-(propanoyloxy)-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-4-yl]methyl 2-methylpropanoatePropanoic acid, 2-methyl-, (1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-1,1,7,9-tetramethyl-11-oxo-6-(1-oxopropoxy)-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-4-yl)methyl ester, (1aR-(1aalpha,2beta,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-
Database identifiers
- CAS
74690-92-9- PubChem CID
- 173303
- DTXSID
DTXSID60996213
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 975
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…