wikstroelide A
Basic information
- CAS
73061-92-4- Standard SMILES
C=C(C)[C@@]12O[C@]3(/C=C/C=C/CCCCCCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4C1(O3)[C@H](C)[C@H]2OC(C)=O- InChIKey
ADIURPPZKNTYEV-WGJOEDDZSA-N- Molecular formula
- C36H50O10
- Average molar mass
- 642.8 g/mol
- Monoisotopic mass
- 642.34039779
Overview
12beta-Acetoxyhuratoxin has been reported in Stellera chamaejasme, Pimelea simplex, and Wikstroemia retusa with data available.
Names & identifiers
- Preferred name
- wikstroelide A
- IUPAC
- [(2R,6S,7S,8R,10S,11S,12R,14R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
Names & synonyms
12beta-acetoxyhuratoxinAcetoxyhuratoxinwikstroelide ASubtoxin AHuratoxin, 12-(acetyloxy)-, (12beta)-SCHEMBL2991942673061-92-4
Database identifiers
- CAS
73061-92-4- PubChem CID
- 6443201
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 14
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,350
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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