Grayanotoxin
Basic information
- CAS
38776-76-0- Standard SMILES
CC1C2CCC3C(O)C2(CC(O)C2(O)C1CC(O)C2(C)C)CC3(C)O- InChIKey
IGKWESNBSFVVHE-UHFFFAOYSA-N- Molecular formula
- C20H34O5
- Average molar mass
- 354.5 g/mol
- Monoisotopic mass
- 354.24062418
Names & identifiers
- Preferred name
- Grayanotoxin
- IUPAC
- 5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol
Names & synonyms
Grayanotoxin.alpha.-Dihydrograyanotoxin IINSC323779CHEMBL2000679NSC-3237795,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol
Database identifiers
- CAS
38776-76-0- PubChem CID
- 433104
- ChEMBL
CHEMBL2000679
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 578
Experimental & physicochemical properties
LogP1.51
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Related reactions
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Compound notes
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