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Cloticasone Propionate

CAT: 0572-TRC-C369160-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C369160-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
80486-69-7
Synonyms
CCI 18773
Hazard Statement
May cause an allergic skin reaction; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)SCCl
Molecular Formula
C25 H31 Cl F2 O5 S
Molecular Weight
517.03
InChI
InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
Additionnal Information
IUPAC name: [(6S,8S,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
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Cloticasone Propionate
CAS Number80486-69-7
PubChem CID9936383
IUPAC Name[(6S,8S,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
Molecular FormulaC25H31ClF2O5S
Molecular Weight517.0
XLogP4.2
Topological Polar Surface Area106
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity986
SMILES
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCCl
InChI
InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
InChIKey
MVLBCBPGBUAVJQ-CENSZEJFSA-N
Chemical Structure
2D Structure
2D structure of Cloticasone Propionate
CAS: 80486-69-7
CID: 9936383
Formula: C25H31ClF2O5S
MW: 517.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.0
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass516.1548793
Monoisotopic Mass516.1548793
Topological Polar Surface Area106 Ų
Heavy Atom Count34
Formal Charge0
Complexity986
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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