Ketolyoniol A
Basic information
- CAS
29708-80-3- Standard SMILES
CC(=O)O[C@@H]1C(=O)C23C[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@](C)(O)C3- InChIKey
IOFIKUYTFHNVGL-VKJWGNSKSA-N- Molecular formula
- C22H32O7
- Average molar mass
- 408.5 g/mol
- Monoisotopic mass
- 408.21480336
Names & identifiers
- Preferred name
- Ketolyoniol A
- IUPAC
- [(3S,4R,6R,8S,9S,10R,11R,14S,15R)-4,10,15-trihydroxy-5,5,10,15-tetramethyl-2-oxo-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl] acetate
Names & synonyms
Ketolyoniol A7-Ketolyoniol AGrayanotoxan-7-one, 6-(acetyloxy)-2,3-epoxy-5,10,16-trihydroxy-, (2-beta,3-beta,6-beta)-29708-80-37,9a-alpha-Methano-9aH-cyclopenta(b)heptalene-10(1H)-one, 2,3,3a-beta,4,4a-beta,5,6,7-beta,8,9,10,11-dodecahydro-2-beta,3-beta-epoxy-4-alpha,8-alpha,11-beta,11a-beta-tetrahydroxy-1,1,4,8-tetramethyl-, 11-acetateRefChem:350360Grayanotoxan-7-one, 6-(acetyloxy)-2,3-epoxy-5,10,16-trihydroxy-, (2-beta,3-beta,6-beta)-(9CI)
Database identifiers
- CAS
29708-80-3- PubChem CID
- 207341
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 809
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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