Fluticasone Impurity 14

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Basic information

CAS: 3068810-13-6
Standard SMILES: CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: YRBDHGHEKRNKDN-BPVSWCAPSA-N
Molecular formula: C25H30F2O6S
Average molar mass: 496.6 g/mol
Monoisotopic mass: 496.17311617

Names & identifiers

Preferred name: Fluticasone Impurity 14
IUPAC: [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] propanoate

Names & synonyms

3068810-13-6Fluticasone Impurity 149TAC4VTT6Forb3214182(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(((fluoromethyl)thio)carbonyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] propanoate9-Fluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11b-hydroxy-16a-methyl-3,6-dioxoandrosta-1,4-dien-17a-yl propanoateAndrosta-1,4-diene-17-carbothioic acid, 9-fluoro-11-hydroxy-16-methyl-3,6-dioxo-17-(1-oxopropoxy)-, S-(fluoromethyl) ester, (11beta,16alpha,17alpha)-

Database identifiers

CAS: 3068810-13-6
PubChem CID: 175674351
UNII: 9TAC4VTT6F

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 123 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Rotatable bonds: 6
Heavy atoms: 34
Formal charge: 0
Complexity: 1,020

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Compound notes

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