17alpha-Pregn-4-ene-3,11,20-trione

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Basic information

CAS: 26423-78-9
Standard SMILES: CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: WKAVAGKRWFGIEA-LANMLWSUSA-N
Molecular formula: C21H28O3
Average molar mass: 328.4 g/mol
Monoisotopic mass: 328.20384475

Names & identifiers

Preferred name: 17alpha-Pregn-4-ene-3,11,20-trione
IUPAC: (8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

Names & synonyms

17alpha-Pregn-4-ene-3,11,20-trioneUNII-5IKB9OB7GD26423-78-95IKB9OB7GDNSC 9725NSC 9788NSC-9725NSC-9788DTXSID0018102017.ALPHA.-PREGN-4-ENE-3,11,20-TRIONERefChem:79280DTXCID10103511

Show more names

NSC9725NSC9788Q27262339

Database identifiers

CAS: 26423-78-9
PubChem CID: 222798
DTXSID: DTXSID00181020
UNII: 5IKB9OB7GD

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 51.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 24
Formal charge: 0
Complexity: 660

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Compound notes

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