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Cortisone 21-acetate

CAT: 0024-sc-234419Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-234419Size:1 g
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CAS Number
50-04-4

Chemical Information

Cortisone Acetate

Cortisone acetate is a corticosteroid hormone.

CAS Number50-04-4
PubChem CID5745
IUPAC Name[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Molecular FormulaC23H30O6
Molecular Weight402.5
XLogP2.1
Topological Polar Surface Area97.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity827
SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
InChI
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
InChIKey
ITRJWOMZKQRYTA-RFZYENFJSA-N
Chemical Structure
2D Structure
2D structure of Cortisone Acetate
CAS: 50-04-4
CID: 5745
Formula: C23H30O6
MW: 402.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.5
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass402.20423867
Monoisotopic Mass402.20423867
Topological Polar Surface Area97.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity827
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
ESS0488-016-Keto Cortisone-21-Acetate
B1919-5.1Cortisone acetate

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