[2-[(6R,8S,9R,10S,11S,13S,14S,16S)-17-acetyloxy-2-bromo-9,11-dichloro-6-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

HCID 93804

Notes Reactions

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Basic information

CAS: 57781-61-0
Standard SMILES: CC(=O)OCC(=O)C1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C
InChIKey: CAPJXOFUERKRLV-QGPYCADSSA-N
Molecular formula: C26H30BrCl2FO6
Average molar mass: 608.3 g/mol
Monoisotopic mass: 606.05868

Names & identifiers

Preferred name: [2-[(6R,8S,9R,10S,11S,13S,14S,16S)-17-acetyloxy-2-bromo-9,11-dichloro-6-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
IUPAC: [2-[(6R,8S,9R,10S,11S,13S,14S,16S)-17-acetyloxy-2-bromo-9,11-dichloro-6-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Names & synonyms

57781-61-0DTXSID409733652-Bromo-9,11-dichloro-6-fluoro-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl diacetate(17xi)-2-Bromo-9,11-dichloro-6-fluoro-16-methyl-3,20-dioxo-6beta,11beta,16beta-pregna-1,4-diene-17,21-diyl diacetate

Database identifiers

CAS: 57781-61-0
PubChem CID: 93804
DTXSID: DTXSID40973365
EC Number: 260-959-8

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 86.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 36
Formal charge: 0
Complexity: 1,110

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