11beta,21-Dihydroxypregna-4,16-diene-3,20-dione 21-acetate
Basic information
- CAS
21720-47-8- Standard SMILES
CC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C- InChIKey
XHSVJQFXSJKUIK-UHFFFAOYSA-N- Molecular formula
- C23H30O5
- Average molar mass
- 386.5 g/mol
- Monoisotopic mass
- 386.20932405
Names & identifiers
- Preferred name
- 11beta,21-Dihydroxypregna-4,16-diene-3,20-dione 21-acetate
- IUPAC
- [2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
- English name
- 11beta,21-dihydroxypregna-4,16-diene-3,20-dione 21-acetate
- Molecular formula
- C23H30O5
- Molecular weight
- 386.48
Names & synonyms
11beta,21-Dihydroxypregna-4,16-diene-3,20-dione 21-acetate11-hydroxy-3,20-dioxopregna-4,16-dien-21-yl acetateDTXSID80944337Einecs 244-541-2Betamethasone Impurity 2421-Acetoxy-11β-hydroxypregna-4,16-diene-3,20-dionePregna-4,16-diene-3,20-dione, 21-(acetyloxy)-11-hydroxy-, (11β)- (9CI)
Database identifiers
- CAS
21720-47-8- PubChem CID
- 89530
- DTXSID
DTXSID80944337
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 793
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Compound notes
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