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(8xi)-17beta-{[(Chloromethyl)sulfanyl]carbonyl}-6alpha,9-difluoro-11beta-hydroxy-16alpha-methyl-3-oxoandrosta-1,4-dien-17alpha-yl propanoate

HCID 54581
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Basic information

CAS
80486-69-7
Standard SMILES
CCC(=O)O[C@]1(C(=O)SCCl)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey
MVLBCBPGBUAVJQ-ZHLGSTKJSA-N
Molecular formula
C25H31ClF2O5S
Average molar mass
517 g/mol
Monoisotopic mass
516.1548793

Names & identifiers

Preferred name
(8xi)-17beta-{[(Chloromethyl)sulfanyl]carbonyl}-6alpha,9-difluoro-11beta-hydroxy-16alpha-methyl-3-oxoandrosta-1,4-dien-17alpha-yl propanoate
IUPAC
[(6S,9R,10S,11S,13S,14S,16R,17R)-17-(chloromethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
English name
Cloticasone propionate
Molecular formula
C25H31ClF2O5S
Molecular weight
517.03

Names & synonyms

SCHEMBL13773292DTXSID901001276(8xi)-17beta-{[(Chloromethyl)sulfanyl]carbonyl}-6alpha,9-difluoro-11beta-hydroxy-16alpha-methyl-3-oxoandrosta-1,4-dien-17alpha-yl propanoate17-{[(Chloromethyl)sulfanyl]carbonyl}-6,9-difluoro-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl propanoateChloro Fluticasone PropionateFluticasone Chloropropionic acidFluticasone propionate Impurity LFluticasone Propionate Chloro Analog5-Chloromethyl 6a,9a-Difluoro-11-hydroxy-16a-methyl-3-oxo-17a-(propionyloxy)-androsta-1,4-diene-17-carbothioateAndrosta-1,4-diene-17-carbothioic acid, 6,9-difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-, S-(chloromethyl) ester, (6α,11β,16α,17α)-Chloro Fluticasone Propionate/(6α.,11β,16α,17α)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)androsta-1,4-diene-17-carbothioic Acid S-(Chloromethyl) Ester(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(((chloromethyl)thio)carbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate
Show more names
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(((Chloromethyl)thio)carbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate (Fluticasone impurity)

Database identifiers

CAS
80486-69-7
PubChem CID
54581
DTXSID
DTXSID901001276

Properties

Computed structural properties

XLogP
4.2
Topological polar surface area
106 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
8
Rotatable bonds
6
Heavy atoms
34
Formal charge
0
Complexity
986

Physicochemical properties

Boiling point
583.9 · 583.9±50.0 °C(Predicted)
Density
1.34 · 1.34±0.1 g/cm3(Predicted)
solubility
Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
pka
12.53 · 12.53±0.70(Predicted)
form
Solid
color
White to Off-White
InChIKey
MVLBCBPGBUAVJQ-KENGUEFRNA-N
SMILES
O([C@@]1([C@@H](C[C@@]2([H])[C@]3([H])C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C)C(=O)SCCl)C(=O)CC |&1:1,2,4,6,9,17,19,21,24,r|
FDA UNII
633 N8637G3 · 633N8637G3

Chemistry & industry

Applications

UsesAn intermediate in the synthesis of Fluticasone Propionate.

Upstream & downstream products

Downstream products

5-Iodomethyl 6a,9a-Difluoro-11-hydroxy-16a-methyl-3-oxo-17a-(propionyloxy)-androsta-1,4-diene-17-carbothioate

Related reactions

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Compound notes

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