beta-Anhydroepidigitoxigenin
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Basic information
- CAS
3080-20-4- Standard SMILES
C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1C3=CC[C@H](C4=CC(=O)OC4)[C@@]3(C)CC[C@@H]12- InChIKey
FXWZKNUSMJAEKJ-LZELGGJRSA-N- Molecular formula
- C23H32O3
- Average molar mass
- 356.5 g/mol
- Monoisotopic mass
- 356.23514488
Overview
beta-Anhydroepidigitoxigenin has been reported in Nerium oleander and Calotropis procera with data available.
Names & identifiers
- Preferred name
- beta-Anhydroepidigitoxigenin
- IUPAC
- 3-[(3S,5S,8R,9S,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- English name
- beta-Anhydrouzarigenin
- Molecular formula
- C23H32O3
- Molecular weight
- 356.5
Names & synonyms
beta-Anhydroepidigitoxigeninanhydroepidigitoxigenin3-[(3S,5S,8R,9S,10S,13R,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one3-((3S,5S,8R,9S,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-2H-furan-5-oneRefChem:119203|A-Anhydrouzarigenin??-Anhydrouzarigeninorb1681438SCHEMBL21578273TN5290AKOS040762530FS-9738
Show more names
β-Anhydrouzarigeninbeta-Anhydrouzarigeninβ-Anhydroepidigitoxigenin3beta-Hydroxy-5alpha-carda-14,20(22)-dienolideCarda-14,20(22)-dienolide, 3-hydroxy-, (3β,5α)-
Properties
Computed structural propertiesFilling in
- XLogP
- 4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 692
Physicochemical properties
- Melting point
- 265 °C · 265 °C
- Boiling point
- 537.401 · 537.401±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.177 · 1.177±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 15.129 · 15.129±0.70(predicted)
Chemistry & industry
Applications
Usesβ-Anhydrouzarigenin is a natural product[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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