Basic information
- CAS
59236-84-9- Standard SMILES
CC1(C)CC[C@H]2[C@](C)(O)[C@@H]3CCC4[C@H](O)C3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O- InChIKey
XQUCGIPDHAQMMV-LARXQSJUSA-N- Molecular formula
- C20H34O5
- Average molar mass
- 354.5 g/mol
- Monoisotopic mass
- 354.24062418
Names & identifiers
- Preferred name
- Grayanotoxane-5,6,10,14,16-pentol
- IUPAC
- (3R,4R,8S,9R,10R,14R,16S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,9,14,16-pentol
Names & synonyms
DTXSID90974665Grayanotoxane-5,6,10,14,16-pentol59236-84-9RefChem:1086183DTXCID8014020893-Deoxygrayanotoxin III(6-beta,14-R)Grayanotoxane-5,6,10,14,16-pentolGrayanotoxane-5,6,10,14,16-pentol, (6-beta,14-R)-(14S)-Grayanotoxane-5,6beta,10,14,16-pentol
Database identifiers
- CAS
59236-84-9- PubChem CID
- 3042239
- DTXSID
DTXSID90974665
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 593
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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