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6beta-Hydroxy Betamethasone Acetate

CAT: 0572-TRC-H810110-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H810110-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
72559-76-3
Hazard Statement
No Data Available
Smiles
C[C@H]1CC2[C@@H]3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C
Molecular Formula
C24 H31 F O7
Molecular Weight
450.497
InChI
InChI=1S/C24H31FO7/c1-12-7-15-16-9-18(28)17-8-14(27)5-6-21(17,3)23(16,25)19(29)10-22(15,4)24(12,31)20(30)11-32-13(2)26/h5-6,8,12,15-16,18-19,28-29,31H,7,9-11H2,1-4H3/t12-,15?,16-,18+,19-,21-,22-,23-,24-/m0/s1
Additionnal Information
IUPAC name: [2-[(6R,8S,9R,10S,11S,13S,16S,17R)-9-fluoro-6,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Shipping Conditions
Room Temperature

Chemical Information

[2-[(6R,8S,9R,10S,11S,13S,16S,17R)-9-fluoro-6,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CAS Number72559-76-3
PubChem CID169441578
IUPAC Name[2-[(6R,8S,9R,10S,11S,13S,16S,17R)-9-fluoro-6,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Molecular FormulaC24H31FO7
Molecular Weight450.5
XLogP1.4
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity943
SMILES
C[C@H]1CC2[C@@H]3C[C@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C)O
InChI
InChI=1S/C24H31FO7/c1-12-7-15-16-9-18(28)17-8-14(27)5-6-21(17,3)23(16,25)19(29)10-22(15,4)24(12,31)20(30)11-32-13(2)26/h5-6,8,12,15-16,18-19,28-29,31H,7,9-11H2,1-4H3/t12-,15?,16-,18+,19-,21-,22-,23-,24-/m0/s1
InChIKey
JRWHYZMBJNXZOF-GOAWPQIGSA-N
Chemical Structure
2D Structure
2D structure of [2-[(6R,8S,9R,10S,11S,13S,16S,17R)-9-fluoro-6,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CAS: 72559-76-3
CID: 169441578
Formula: C24H31FO7
MW: 450.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.5
XLogP31.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass450.20538149
Monoisotopic Mass450.20538149
Topological Polar Surface Area121 Ų
Heavy Atom Count32
Formal Charge0
Complexity943
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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