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Halcinonide Impurity 16

CAT: 1299-RM-H120316-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-H120316-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2367-73-9
Synonyms
2- ((6aS,6bR,7S,8aS,8bS,11aR,12aS,12bS) -6b-fluoro-7-hydroxy-6a,8a,10,10-tetramethyl-4-oxo-2,4,5,6,6a,6b,7,8,8a,8b,11a,12,12a,12b-tetradecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-8b-yl) -2-oxoethyl methanesulfonate
Molecular Formula
C25H35FO8S
Molecular Weight
514.6
Target Alternative Name
Halcinonide
Product Name Synonym
2- ((6aS,6bR,7S,8aS,8bS,11aR,12aS,12bS) -6b-fluoro-7-hydroxy-6a,8a,10,10-tetramethyl-4-oxo-2,4,5,6,6a,6b,7,8,8a,8b,11a,12,12a,12b-tetradecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-8b-yl) -2-oxoethyl methanesulfonate

Chemical Information

9-Fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-21-((methylsulfonyl)oxy)pregn-4-ene-3,20-dione, (11beta,16alpha)-
CAS Number2367-73-9
PubChem CID22792160
IUPAC Name[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]-2-oxoethyl] methanesulfonate
Molecular FormulaC25H35FO8S
Molecular Weight514.6
XLogP2.4
Topological Polar Surface Area125
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity1110
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)COS(=O)(=O)C)C)O)F
InChI
InChI=1S/C25H35FO8S/c1-21(2)33-20-11-17-16-7-6-14-10-15(27)8-9-22(14,3)24(16,26)18(28)12-23(17,4)25(20,34-21)19(29)13-32-35(5,30)31/h10,16-18,20,28H,6-9,11-13H2,1-5H3/t16-,17-,18-,20+,22-,23-,24-,25+/m0/s1
InChIKey
NBYRPIGEYGUQJG-CKRYEYFDSA-N
Chemical Structure
2D Structure
2D structure of 9-Fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-21-((methylsulfonyl)oxy)pregn-4-ene-3,20-dione, (11beta,16alpha)-
CAS: 2367-73-9
CID: 22792160
Formula: C25H35FO8S
MW: 514.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.6
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass514.20366741
Monoisotopic Mass514.20366741
Topological Polar Surface Area125 Ų
Heavy Atom Count35
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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