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6a-Chloro prednisone

CAT: 0926-FC19950Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FC19950Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
52080-57-6
Synonyms
(6a) -6-Chloro-17,21-dihydroxypregna-1,4-diene-3,11,20-trione;6a-Chloro-1,4-pregnadiene-17a,21-diol-3,11,20-trione;6a-Chloro-17,21-di hydroxypregna-1,4-diene-3,11,20-trione
MDL Number
MFCD04112827
Smiles
C[C@]12CC (=O) [C@H]3[C@H] ([C@@H]1CC[C@@]2 (C (=O) CO) O) C[C@@H] (C4=CC (=O) C=C[C@]34C) Cl
Molecular Formula
C21H25ClO5
Molecular Weight
392.87 g/mol
Controlled
Yes

Chemical Information

Chloroprednisone

Chloroprednisone is a 21-hydroxy steroid.

CAS Number52080-57-6
PubChem CID3034026
IUPAC Name(6S,8S,9S,10R,13S,14S,17R)-6-chloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
Molecular FormulaC21H25ClO5
Molecular Weight392.9
XLogP1.4
Topological Polar Surface Area91.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity800
SMILES
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)Cl
InChI
InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,23,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,18+,19-,20-,21-/m0/s1
InChIKey
NPSLCOWKFFNQKK-ZPSUVKRCSA-N
Chemical Structure
2D Structure
2D structure of Chloroprednisone
CAS: 52080-57-6
CID: 3034026
Formula: C21H25ClO5
MW: 392.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.9
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass392.1390516
Monoisotopic Mass392.1390516
Topological Polar Surface Area91.7 Ų
Heavy Atom Count27
Formal Charge0
Complexity800
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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