Basic information
- CAS
39012-12-9- Standard SMILES
CC(=O)OC1[C@@H]2CCC3C1(C[C@@H](O)[C@@]1(O)[C@@H](CC(=O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O- InChIKey
LOTVLPWIGMLKMS-UEPRXIOLSA-N- Molecular formula
- C22H34O7
- Average molar mass
- 410.5 g/mol
- Monoisotopic mass
- 410.23045343
Names & identifiers
- Preferred name
- Grayanotoxin XIV
- IUPAC
- [(3R,4R,8S,9R,13S,14R)-3,4,9,14-tetrahydroxy-5,5,9,14-tetramethyl-6-oxo-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
- English name
- (14R)-14-Acetoxy-5,6β,10,16-tetrahydroxygrayanotoxan-3-one
- Molecular formula
- C22H34O7
- Molecular weight
- 410.51
Names & synonyms
39012-12-9Grayanotoxin XIVDTXSID509598575,6,10,16-Tetrahydroxy-3-oxograyanotoxan-14-yl acetate(9xi)-5,6beta,10,16-Tetrahydroxy-3-oxo-13beta-grayanotoxan-14-yl acetateGrayanotoxan-3-one, 14-(acetyloxy)-5,6,10,16-tetrahydroxy-, (6beta,14R)-(14R)-14-Acetoxy-5,6β,10,16-tetrahydroxygrayanotoxan-3-oneGrayanotoxan-3-one, 14-(acetyloxy)-5,6,10,16-tetrahydroxy-, (6β,14R)- (9CI)
Database identifiers
- CAS
39012-12-9- PubChem CID
- 181608
- DTXSID
DTXSID50959857
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 764
Physicochemical properties
- Boiling point
- 548.2 · 548.2±50.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 13.04 · 13.04±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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