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Basic information
- Standard SMILES
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO- InChIKey
JYGXADMDTFJGBT-UHFFFAOYSA-N- Molecular formula
- C21H30O5
- Average molar mass
- 362.5 g/mol
- Monoisotopic mass
- 362.20932405
Names & identifiers
- Preferred name
- 11,17,21-Trihydroxypregn-4-ene-3,20-dione
- IUPAC
- 11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Names & synonyms
11,17,21-Trihydroxypregn-4-ene-3,20-dioneMLS001074333pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-oneCortisol-9,11,12,12-d4CHEMBL1730629SCHEMBL12737556CHEBI:95202HMS2230P20HMS3369A04HMS5079D1479037-25-5
Show more names
ALBB-025803s1696STL372840AKOS005058485FC0097511,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-oneSMR000674616VS-12198
Database identifiers
- PubChem CID
- 3640
- ChEMBL
CHEMBL1730629- ChEBI
CHEBI:95202
Properties
Computed structural propertiesFilling in
- 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
- 684
Related reactions
2 records
Compound notes
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