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6Alpha-Hydroxy Prednisolone Acetate

CAT: 0572-TRC-H952225-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H952225-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
134526-05-9
Synonyms
(6α,11β)-21-(Acetyloxy)-6,11,17-trihydroxy-pregna-1,4-diene-3,20-dione
Hazard Statement
No Data Available
Smiles
O[C@@]1(C(COC(C)=O)=O)[C@@]2(C)C[C@H](O)[C@@]3([H])[C@@]([C@]2([H])CC1)([H])C[C@H](O)C4=CC(C=C[C@@]43C)=O
Molecular Formula
C23H30O7
Molecular Weight
418.48
InChI
InChI=1S/C23H30O7/c1-12(24)30-11-19(28)23(29)7-5-15-14-9-17(26)16-8-13(25)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17-18,20,26-27,29H,5,7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21?,22?,23-/m0/s1
Additionnal Information
IUPAC name: 2-oxo-2-((6S,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)ethyl acetate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

6|A-Hydroxy Prednisolone Acetate
CAS Number134526-05-9
PubChem CID131699053
IUPAC Name[2-oxo-2-[(8S,9S,10R,13S,14S,17R)-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
Molecular FormulaC23H30O7
Molecular Weight418.5
XLogP1.1
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity860
SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC([C@H]3[C@H]2CC(C4=CC(=O)C=C[C@]34C)O)O)C)O
InChI
InChI=1S/C23H30O7/c1-12(24)30-11-19(28)23(29)7-5-15-14-9-17(26)16-8-13(25)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17-18,20,26-27,29H,5,7,9-11H2,1-3H3/t14-,15-,17?,18?,20+,21-,22-,23-/m0/s1
InChIKey
RECKMAHULSZFNQ-RXLBCMOASA-N
Chemical Structure
2D Structure
2D structure of 6|A-Hydroxy Prednisolone Acetate
CAS: 134526-05-9
CID: 131699053
Formula: C23H30O7
MW: 418.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.5
XLogP31.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass418.19915329
Monoisotopic Mass418.19915329
Topological Polar Surface Area121 Ų
Heavy Atom Count30
Formal Charge0
Complexity860
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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