Basic information
- CAS
54781-74-7- Standard SMILES
CC1(C)[C@@H](O)C[C@H]2[C@](C)(O)[C@@H]3CCC4[C@H](O)C3(CC(=O)[C@@]21O)C[C@@]4(C)O- InChIKey
JNCWOJJBQVWMJO-HYIDEHJMSA-N- Molecular formula
- C20H32O6
- Average molar mass
- 368.5 g/mol
- Monoisotopic mass
- 368.21988874
Names & identifiers
- Preferred name
- Grayanotoxan-6-one, 3,5,10,14,16-pentahydroxy-, (3-beta,14R)-
- IUPAC
- (4R,6S,8S,9R,10R,14R,16S)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecan-3-one
Names & synonyms
54781-74-7Grayanotoxan-6-one, 3,5,10,14,16-pentahydroxy-, (3-beta,14R)-RefChem:10861816-Ketograyanotoxin III6-Dehydrograyanotoxin III(3-beta,14R)-3,5,10,14,16-Pentahydroxygrayanotoxan-6-oneDTXSID309701063,5,10,14,16-Pentahydroxygrayanotoxan-6-one(14S)-3beta,5,10,14,16-Pentahydroxygrayanotoxan-6-one
Database identifiers
- CAS
54781-74-7- PubChem CID
- 3042887
- DTXSID
DTXSID30970106
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 663
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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