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Fluticasone Impurity 4

CAT: 1596-AR-F01878-02Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-F01878-02Size:10 Units
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CAS Number
948565-92-2
Synonyms
(6a,11b,16a,17a) (1,4-diene-17-carbothioc acid,9-difluoro-17- [ (2-furanylcarbonyl) oxy]-11- hydroxy-16-methyl-3-oxo -anhydrosulfide with N, N- dimethylcarbamothioic acid
Molecular Formula
C29H33F2NO7S
Molecular Weight
577.64
API Name
Fluticasone

Chemical Information

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-((furan-2-carbonyl)oxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic dimethylcarbamic thioanhydride
CAS Number948565-92-2
PubChem CID87635250
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(dimethylcarbamoylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
Molecular FormulaC29H33F2NO7S
Molecular Weight577.6
XLogP4.2
Topological Polar Surface Area139
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity1210
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)SC(=O)N(C)C)OC(=O)C5=CC=CO5)C)O)F)C)F
InChI
InChI=1S/C29H33F2NO7S/c1-15-11-17-18-13-20(30)19-12-16(33)8-9-26(19,2)28(18,31)22(34)14-27(17,3)29(15,24(36)40-25(37)32(4)5)39-23(35)21-7-6-10-38-21/h6-10,12,15,17-18,20,22,34H,11,13-14H2,1-5H3/t15-,17+,18+,20+,22+,26+,27+,28+,29+/m1/s1
InChIKey
IAKJMGJVBYGFCU-UOLQNJLPSA-N
Chemical Structure
2D Structure
2D structure of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-((furan-2-carbonyl)oxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic dimethylcarbamic thioanhydride
CAS: 948565-92-2
CID: 87635250
Formula: C29H33F2NO7S
MW: 577.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight577.6
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass577.19457989
Monoisotopic Mass577.19457989
Topological Polar Surface Area139 Ų
Heavy Atom Count40
Formal Charge0
Complexity1210
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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