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11-epi-Prednisolone

CAT: 0572-TRC-E588855-0.5MGSize: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E588855-0.5MGSize:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
600-90-8
Synonyms
(11α)-11,17,21-Trihydroxypregna-1,4-diene-3,20-dione; Pregna-1,4-diene-3,20-dione, 11α,17,21-trihydroxy- (8CI); 11α,17,21-Trihydroxy-1,4-pregnadiene-3,20-dione; Epiprednisolone; 11-epi-Prednisolone
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Molecular Formula
C21 H28 O5
Molecular Weight
360.44
InChI
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16+,18+,19-,20-,21-/m0/s1
Additionnal Information
IUPAC name: (8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(11alpha)-11,17,21-Trihydroxypregna-1,4-diene-3,20-dione
CAS Number600-90-8
PubChem CID12358724
IUPAC Name(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC21H28O5
Molecular Weight360.4
XLogP1.6
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity724
SMILES
C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16+,18+,19-,20-,21-/m0/s1
InChIKey
OIGNJSKKLXVSLS-MKIDGPAKSA-N
Chemical Structure
2D Structure
2D structure of (11alpha)-11,17,21-Trihydroxypregna-1,4-diene-3,20-dione
CAS: 600-90-8
CID: 12358724
Formula: C21H28O5
MW: 360.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight360.4
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass360.19367399
Monoisotopic Mass360.19367399
Topological Polar Surface Area94.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity724
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