Fluticasone dimer impurity

CAT: 0931-T74169-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T74169-02Size:50 mg

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CAS Number

220589-37-7

Target

Drug Metabolite, Others

Related Pathways

Metabolism, Others

Bioactivity

Fluticasone dimer impurity, a dimeric derivative of Fluticasone Propionate, is a corticosteroid recognized for its high receptor affinity and potent topical activity.

Smiles

[H][C@@]12C[C@@H](C)[C@](O)(C(=O)O[C@@]3([C@H](C)C[C@@]4([H])[C@]5([H])C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]34C)C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

Molecular Formula

C43H51F5O8S

Molecular Weight

822.92

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

6alpha,9-Difluoro-17-(((fluoromethyl)sulfanyl)carbonyl)-11beta-hydroxy-16alpha-methyl-3-oxoandrosta-1,4-dien-17alpha-yl 6alpha,9-difluoro-11beta,17-dihydroxy-16alpha-methyl-3-oxoandrosta-1,4-diene-17beta-carboxylate

CAS Number	220589-37-7
PubChem CID	71316902
IUPAC Name	[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
Molecular Formula	C43H51F5O8S
Molecular Weight	822.9
XLogP	5.9
Topological Polar Surface Area	164
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	6
Heavy Atom Count	57
Formal Charge	0
Complexity	1970

SMILES

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)O[C@@]5([C@@H](C[C@@H]6[C@@]5(C[C@@H]([C@]7([C@H]6C[C@@H](C8=CC(=O)C=C[C@@]87C)F)F)O)C)C)C(=O)SCF)O)C)O)F)C)F

InChI

InChI=1S/C43H51F5O8S/c1-20-11-24-26-15-30(45)28-13-22(49)7-9-36(28,3)40(26,47)32(51)17-38(24,5)42(20,55)34(53)56-43(35(54)57-19-44)21(2)12-25-27-16-31(46)29-14-23(50)8-10-37(29,4)41(27,48)33(52)18-39(25,43)6/h7-10,13-14,20-21,24-27,30-33,51-52,55H,11-12,15-19H2,1-6H3/t20-,21-,24+,25+,26+,27+,30+,31+,32+,33+,36+,37+,38+,39+,40+,41+,42+,43+/m1/s1

InChIKey

GTZKCEBOBPLPHH-AMISWYLQSA-N

Chemical Structure

2D Structure

CAS: 220589-37-7

CID: 71316902

Formula: C43H51F5O8S

MW: 822.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	822.9
XLogP3	5.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	6
Exact Mass	822.32248056
Monoisotopic Mass	822.32248056
Topological Polar Surface Area	164 Å²
Heavy Atom Count	57
Formal Charge	0
Complexity	1970
Isotope Atom Count	0
Defined Atom Stereocenter Count	18
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Fluticasone dimer impurity

Chemical Information

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