9alpha-Chlorocortisol acetate
Basic information
- CAS
29042-01-1- Standard SMILES
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C- InChIKey
HTJFRKHNCHTUNL-GSLJADNHSA-N- Molecular formula
- C23H31ClO6
- Average molar mass
- 438.9 g/mol
- Monoisotopic mass
- 438.1809164
Overview
9-Chloro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate is a corticosteroid hormone.
Names & identifiers
- Preferred name
- 9alpha-Chlorocortisol acetate
- IUPAC
- [2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Names & synonyms
9alpha-Chlorocortisol acetate29042-01-1UNII-N2W994Y9JXN2W994Y9JX9.alpha.-Chlorocortisol acetateNSC 21917NSC-219179-Chloro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetateMLS0026388269-Chloro-17-hydroxycorticosterone 21-acetateSCHEMBL9277100CHEBI:79807
Show more names
NSC21917Pregn-4-ene-3,20-dione, 9-chloro-11.beta.,17,21-trihydroxy-, 21-acetatePregn-4-ene-3,20-dione, 21-(acetyloxy)-9-chloro-11,17-dihydroxy-, (11.beta.)-[2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetateQ27148943CORTICOSTERONE, 9-CHLORO-17-HYDROXY-, 21-ACETATECORTICOSTERONE, 9.ALPHA.-CHLORO-17-HYDROXY-, ACETATEPregn-4-ene-3, 9-chloro-11.beta.,17,21-trihydroxy-, 21-acetate
Database identifiers
- CAS
29042-01-1- PubChem CID
- 228787
- ChEBI
CHEBI:79807- UNII
- N2W994Y9JX
- Nikkaji
- J2.793.772A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 838
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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