21-(Acetyloxy)-16,17-((2-(acetyloxy)-1,2-ethanediyl)bis(oxy))-9-fluoro-11-hydroxypregn-4-ene-3,20-dione, (11beta,16alpha)-

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Basic information

CAS: 57331-31-4
Standard SMILES: CC(=O)OCC(=O)[C@@]12OC(OC(C)=O)CO[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIKey: SRLADAGCZFYGEY-CRWFCFPISA-N
Molecular formula: C27H35FO9
Average molar mass: 522.6 g/mol
Monoisotopic mass: 522.22651085

Names & identifiers

Preferred name: 21-(Acetyloxy)-16,17-((2-(acetyloxy)-1,2-ethanediyl)bis(oxy))-9-fluoro-11-hydroxypregn-4-ene-3,20-dione, (11beta,16alpha)-
IUPAC: [2-[(1S,2S,4R,9S,10S,12S,13R,14S)-7-acetyloxy-13-fluoro-12-hydroxy-10,14-dimethyl-17-oxo-5,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-18-en-9-yl]-2-oxoethyl] acetate

Names & synonyms

UNII-YLR84H77S9YLR84H77S957331-31-421-(Acetyloxy)-16,17-((2-(acetyloxy)-1,2-ethanediyl)bis(oxy))-9-fluoro-11-hydroxypregn-4-ene-3,20-dione, (11beta,16alpha)-Pregn-4-ene-3,20-dione, 21-(acetyloxy)-16,17-((2-(acetyloxy)-1,2-ethanediyl)bis(oxy))-9-fluoro-11-hydroxy-, (11beta,16alpha)-Q27294579(11beta,16alpha)-21-(acetyloxy)-16,17-((2-(acetyloxy)-1,2-ethanediyl)bis(oxy))-9-fluoro-11-hydroxypregn-4-ene-3,20-dione21-(ACETYLOXY)-16,17-((2-(ACETYLOXY)-1,2-ETHANEDIYL)BIS(OXY))-9-FLUORO-11-HYDROXYPREGN-4-ENE-3,20-DIONE, (11.BETA.,16.ALPHA.)-PREGN-4-ENE-3,20-DIONE, 21-(ACETYLOXY)-16,17-((2-(ACETYLOXY)-1,2-ETHANEDIYL)BIS(OXY))-9-FLUORO-11-HYDROXY-, (11.BETA.,16.ALPHA.)-

Database identifiers

CAS: 57331-31-4
PubChem CID: 91667973
UNII: YLR84H77S9

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 125 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 6
Heavy atoms: 37
Formal charge: 0
Complexity: 1,070

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Compound notes

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