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Isoflupredone Acetate

CAT: 0127-BUP11955-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11955-01Size:5 mg
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CAS Number
338-98-7
Purity
=98%
Smiles
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

Chemical Information

Isoflupredone Acetate

9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate is a corticosteroid hormone.

CAS Number338-98-7
PubChem CID224246
IUPAC Name[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Molecular FormulaC23H29FO6
Molecular Weight420.5
XLogP1.5
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity879
SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O
InChI
InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
InChIKey
ZOCUOMKMBMEYQV-GSLJADNHSA-N
Chemical Structure
2D Structure
2D structure of Isoflupredone Acetate
CAS: 338-98-7
CID: 224246
Formula: C23H29FO6
MW: 420.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.5
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass420.19481680
Monoisotopic Mass420.19481680
Topological Polar Surface Area101 Ų
Heavy Atom Count30
Formal Charge0
Complexity879
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T21193-01Isoflupredone Acetate
HY-134116R-01Isoflupredone acetate (Standard)
HY-132269-01Isoflupredone
HY-132269RIsoflupredone (Standard)

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