A)-9-chloro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione

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Basic information

CAS: 5951-73-5
Standard SMILES: CC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(Cl)[C@@H](O)C[C@@]21C
InChIKey: PPHLHSSXDSBOAQ-CDAMQKEZSA-N
Molecular formula: C22H29ClO4
Average molar mass: 392.9 g/mol
Monoisotopic mass: 392.1754371

Names & identifiers

Preferred name: A)-9-chloro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione
IUPAC: (8S,10S,11S,13S,14S,16S,17R)-17-acetyl-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

Names & synonyms

(9xi,11DTXSID40275917A)-9-chloro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione9-Chloro-11beta,17-dihydroxy-16beta-methyl-9xi-pregna-1,4-diene-3,20-dione

Database identifiers

CAS: 5951-73-5
PubChem CID: 93797
DTXSID: DTXSID40275917

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 27
Formal charge: 0
Complexity: 787

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Compound notes

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