Basic information
- CAS
4064-09-9- Standard SMILES
CC(=O)O[C@H]1CC[C@]2(C=O)C3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)C3CC[C@]2(O)C1- InChIKey
VIOBLZMEZRNYRR-PTGWYJJLSA-N- Molecular formula
- C26H34O7
- Average molar mass
- 458.5 g/mol
- Monoisotopic mass
- 458.23045342
Overview
Hellebrigenin-3-acetate has been reported in Bersama abyssinica and Kalanchoe laciniata with data available.
Names & identifiers
- Preferred name
- 19-Oxo-3-beta,5,14-trihydroxy-5-beta-bufa-20,22-dienolide-3-acetate
- IUPAC
- [(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Names & synonyms
HELLEBRIGENIN-3-ACETATENSC 106676BRN 006509019-Oxo-3-beta,5,14-trihydroxy-5-beta-bufa-20,22-dienolide-3-acetate5beta-Bufa-20,22-dienolide, 3beta,5,14-trihydroxy-19-oxo-, 3-acetate5-beta-BUFA-20,22-DIENOLIDE, 3-beta,5,14-TRIHYDROXY-19-OXO-, 3-ACETATEBufa-20,22-dienolide, 3-(acetyloxy)-5,14-dihydroxy-19-oxo-, (3-beta,5-beta)-4-18-00-03180 (Beilstein Handbook Reference)3beta-Acetoxy-5,14-dihydroxy-19-oxo-5beta-bufa-20,22-dienolide
Database identifiers
- CAS
4064-09-9- PubChem CID
- 19985
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 939
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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