Basic information
- CAS
68499-52-5- Standard SMILES
CC(C)=CC(=O)O[C@H]1[C@H]2OC(=O)C[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OCC23[C@H]4[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@H]12- InChIKey
JLEOCIUEZOZFST-RFQAPRIBSA-N- Molecular formula
- C25H32O9
- Average molar mass
- 476.5 g/mol
- Monoisotopic mass
- 476.20463259
Names & identifiers
- Preferred name
- Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-6-((3-methyl-1-oxo-2-butenyl)oxy)-, (1beta,6alpha,11beta,12alpha)-
- IUPAC
- [(4R,5R,6R,7S,11S,12R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl] 3-methylbut-2-enoate
Names & synonyms
68499-52-56alpha-SenecioyloxychaparrinoneSCHEMBL31238269NSC 290494[(4R,5R,6R,7S,11S,12R,13S,17S,18S,19R)-4,5,17-Trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl] 3-methylbut-2-enoatePicras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-6-((3-methyl-1-oxo-2-butenyl)oxy)-, (1beta,6alpha,11beta,12alpha)-
Database identifiers
- CAS
68499-52-5- PubChem CID
- 100337
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 1,030
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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