Basic information
- CAS
23044-72-6- Standard SMILES
CC(=O)OC1CC(O)C2(C=O)C3CCC4(C)C(c5ccc(=O)oc5)CCC4(O)C3CCC2(O)C1- InChIKey
BSHOWDODIUWLNU-UHFFFAOYSA-N- Molecular formula
- C26H34O8
- Average molar mass
- 474.5 g/mol
- Monoisotopic mass
- 474.22536804
Names & identifiers
- Preferred name
- 3-(Acetyloxy)-1,5,14-trihydroxy-19-oxobufa-20,22-dienolide
- IUPAC
- [10-formyl-1,5,14-trihydroxy-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
- English name
- 3β-(Acetyloxy)-1β,5,14-trihydroxy-19-oxo-5β-bufa-20,22-dienolide
- Molecular formula
- C26H34O8
- Molecular weight
- 474.54
Names & synonyms
23044-72-63-(acetyloxy)-1,5,14-trihydroxy-19-oxobufa-20,22-dienolideDTXSID20945727[10-formyl-1,5,14-trihydroxy-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(10-formyl-1,5,14-trihydroxy-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) acetateRefChem:275034DTXCID101374037NSC135076NSC-1350763beta-(Acetyloxy)-1beta,5,14-trihydroxy-19-oxo-5beta-bufa-20,22-dienolideBersaldegenin 3-acetate3β-Acetoxy-1β,5,14-trihydroxy-19-oxo-5β-bufa-20,22-dienolide
Show more names
3β-(Acetyloxy)-1β,5,14-trihydroxy-19-oxo-5β-bufa-20,22-dienolideBufa-20,22-dienolide, 3-(acetyloxy)-1,5,14-trihydroxy-19-oxo-, (1β,3β,5β)-
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 972
Physicochemical properties
- Boiling point
- 651 · 651.0±55.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 13.42 · 13.42±0.70(Predicted)
- Major Application
- food and beveragespharmaceutical
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Usesfood and beveragespharmaceutical
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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