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

HCID 93802

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Basic information

CAS: 57781-53-0
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)C3=CC[C@@]21C
InChIKey: YUEHHSDUXVVLBM-DLUMGUBNSA-N
Molecular formula: C26H30BrFO6
Average molar mass: 537.4 g/mol
Monoisotopic mass: 536.12098

Names & identifiers

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

Names & synonyms

57781-53-0DTXSID809733642-Bromo-6-fluoro-16-methyl-3,20-dioxopregna-1,4,9(11)-triene-17,21-diyl diacetate(17xi)-2-Bromo-6-fluoro-16-methyl-3,20-dioxo-6beta,16alpha-pregna-1,4,9(11)-triene-17,21-diyl diacetate

Database identifiers

CAS: 57781-53-0
PubChem CID: 93802
DTXSID: DTXSID80973364
EC Number: 260-957-7

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 86.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 34
Formal charge: 0
Complexity: 1,080

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