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Prednisolone EP Impurity E

CAT: 1596-AR-P02631-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P02631-06Size:250 Units
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CAS Number
95815-58-0
Synonyms
(8R,9S,10R,11S,13S,14R,17R) -11,14,17-trihydroxy-17- (2-hydroxyacetyl) -10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one; (14-Alpha-hydroxy Prednisolone)
Molecular Formula
C21H28O6
API Name
Prednisolone

Chemical Information

Unii-MT32xmb69T
CAS Number95815-58-0
PubChem CID71749284
IUPAC Name(8R,9S,10R,11S,13S,14R,17R)-11,14,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC21H28O6
Molecular Weight376.4
XLogP0.6
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity771
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@]1(CC[C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C21H28O6/c1-18-6-5-13(23)9-12(18)3-4-14-17(18)15(24)10-19(2)20(14,26)7-8-21(19,27)16(25)11-22/h5-6,9,14-15,17,22,24,26-27H,3-4,7-8,10-11H2,1-2H3/t14-,15+,17-,18+,19+,20-,21+/m1/s1
InChIKey
USJJKJYVBSEDNP-CNPAUTQISA-N
Chemical Structure
2D Structure
2D structure of Unii-MT32xmb69T
CAS: 95815-58-0
CID: 71749284
Formula: C21H28O6
MW: 376.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight376.4
XLogP30.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass376.18858861
Monoisotopic Mass376.18858861
Topological Polar Surface Area115 Ų
Heavy Atom Count27
Formal Charge0
Complexity771
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