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Basic information
- CAS
38776-76-0- Standard SMILES
C[C@H]1[C@@H]2CC[C@H]3[C@@H](O)[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)C[C@@]3(C)O- InChIKey
IGKWESNBSFVVHE-NNTZHCKBSA-N- Molecular formula
- C20H34O5
- Average molar mass
- 354.5 g/mol
- Monoisotopic mass
- 354.24062419
Overview
extract from leaves of Ericacae; RN given refers to (3beta,6beta,14R)-isomer; structure
Names & identifiers
- Preferred name
- dihydrograyanotoxin II
- IUPAC
- (1S,3R,4R,6S,8S,9S,10S,13S,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol
Names & synonyms
alpha-Dihydrograyanotoxin IIDTXSID20875292Dihydrograyanotoxin II38776-76-0RefChem:133832DTXCID501772089(3 beta,6 beta,14R)-grayanotoxane-3,5,6,14,16-pentol.alpha.-Dihydrograyanotoxin IINSC323779NSC 323779(3beta,6beta,14R)-Grayanotoxane-3,5,6,14,16-pentol(14R)-13beta-Grayanotoxane-3beta,5,6beta,14,16-pentol
Show more names
Grayanotoxane-3,5,6,14,16-pentol, (3.beta.,6.beta.,14R)-
Database identifiers
- CAS
38776-76-0- PubChem CID
- 73499
- DTXSID
DTXSID20875292
Properties
Computed structural propertiesFilling in
- 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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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