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Basic information
- CAS
72514-65-9- Standard SMILES
CC(=O)O[C@@H]1[C@@H](O)[C@]23C[C@@](C)(O)C(CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@@H]3O- InChIKey
PDIUEUBWQHNTIE-MVBGKBROSA-N- Molecular formula
- C22H34O8
- Average molar mass
- 426.5 g/mol
- Monoisotopic mass
- 426.22536805
Names & identifiers
- Preferred name
- Grayanotoxane-5,6,7,10,14,16-hexol, 2,3-epoxy-, 6-acetate, (2beta,3beta,6beta,7alpha,14R)-
- IUPAC
- [(1R,2S,3R,4R,6R,8S,9S,10R,11R,15R,17S)-2,4,10,15,17-pentahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl] acetate
Names & synonyms
72514-65-9Grayanotoxane-5,6,7,10,14,16-hexol, 2,3-epoxy-, 6-acetate, (2beta,3beta,6beta,7alpha,14R)-DTXSID509933575,7,10,14,16-Pentahydroxy-2,3-epoxygrayanotoxan-6-yl acetate(14S)-5,7alpha,10,14,16-Pentahydroxy-2beta,3beta-2,3-epoxygrayanotoxan-6beta-yl acetate
Database identifiers
- CAS
72514-65-9- PubChem CID
- 3036769
- DTXSID
DTXSID50993357
Properties
Computed structural propertiesFilling in
- XLogP
- -0.7
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 800
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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