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Prednisolone 17-Acetate

CAT: 0572-TRC-P703835-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P703835-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
52628-64-5
Synonyms
Prednisolone 17-Acetate
Hazard Statement
May damage fertility or the unborn child
Purity
>95% (HPLC)
Smiles
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)CO
Molecular Formula
C23 H30 O6
Molecular Weight
402.48
InChI
InChI=1S/C23H30O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h6,8,10,16-18,20,24,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
Additionnal Information
IUPAC name: [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Prednisolone 17-acetate
CAS Number52628-64-5
PubChem CID135233
IUPAC Name[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
Molecular FormulaC23H30O6
Molecular Weight402.5
XLogP2.5
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity827
SMILES
CC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)CO
InChI
InChI=1S/C23H30O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h6,8,10,16-18,20,24,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
InChIKey
YCEQGEMYOUCHON-JZYPGELDSA-N
Chemical Structure
2D Structure
2D structure of Prednisolone 17-acetate
CAS: 52628-64-5
CID: 135233
Formula: C23H30O6
MW: 402.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.5
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass402.20423867
Monoisotopic Mass402.20423867
Topological Polar Surface Area101 Ų
Heavy Atom Count29
Formal Charge0
Complexity827
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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