Crassin, acetate
Basic information
- CAS
28028-68-4- Standard SMILES
C=C1C(=O)OC2CC1C(OC(C)=O)C/C(C)=C/CC/C(C)=C\CCC2(C)O- InChIKey
WMGWWFHPPNGBBT-KDEUEPBXSA-N- Molecular formula
- C22H32O5
- Average molar mass
- 376.5 g/mol
- Monoisotopic mass
- 376.22497412
Names & identifiers
- Preferred name
- Crassin, acetate
- IUPAC
- [(4E,8Z)-12-hydroxy-4,8,12-trimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-2-yl] acetate
Names & synonyms
NSC36437NSC46728MLS002607976CRASSIN, ACETATECHEMBL1982247NSC-36437NSC-4672814-Oxabicyclo[11.3.1]heptadeca-4, 2-(acetyloxy)-12-hydroxy-4,8,12-trimethyl-16- methylene-, [1S-(1R*,2R*,4Z,8Z,12S*,13R*)]-14-Oxabicyclo[11.3.1]heptadeca-4, 2-(acetyloxy)-12-hydroxy-4,8,12-trimethyl-16-methylene-, [1S(1R*,2R*,4Z,8Z,12S*,13R*)]-
Database identifiers
- CAS
28028-68-4- PubChem CID
- 5355441
- ChEMBL
CHEMBL1982247
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 660
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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