Basic information
- Standard SMILES
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO- InChIKey
OIGNJSKKLXVSLS-UHFFFAOYSA-N- Molecular formula
- C21H28O5
- Average molar mass
- 360.4 g/mol
Overview
11,17,21-Trihydroxypregna-1,4-diene-3,20-dione is a 21-hydroxy steroid.
Names & identifiers
- Preferred name
- 11,17,21-Trihydroxypregna-1,4-diene-3,20-dione
- IUPAC
- 11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Names & synonyms
11,17,21-Trihydroxypregna-1,4-diene-3,20-dioneMLS002638110307518-72-511,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one1-Dehydrocortisolorb1308182orb3025178SCHEMBL4449434CHEMBL1735158pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-CHEBI:181020
Show more names
HMS2232P15HMS3371N11HMS5079J20ALBB-025807BBL005698EBC-68024s1737STK177313
Database identifiers
- PubChem CID
- 4894
- ChEMBL
CHEMBL1735158- ChEBI
CHEBI:181020
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 724
Experimental & physicochemical properties
DrugsPharmaceuticals
LogP1.58
Related reactions
3 records
Linked notes
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