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Alfaxalone

CAT: 1299-RM-A122800-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A122800-03Size:50 mg
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CAS Number
23930-19-0
Synonyms
(3R,5S,8S,9S,10S,13S,14S,17S) -17-acetyl-3-hydroxy-10,13-dimethyltetradecahydro-1H-cyclopenta[a]phenanthren-11 (2H) -one
Molecular Formula
C21H32O3
Molecular Weight
332.48
Target Alternative Name
Alfaxalone
Product Name Synonym
(3R,5S,8S,9S,10S,13S,14S,17S) -17-acetyl-3-hydroxy-10,13-dimethyltetradecahydro-1H-cyclopenta[a]phenanthren-11 (2H) -one

Chemical Information

Alphaxalone

Alphaxolone is a corticosteroid hormone.

CAS Number23930-19-0
PubChem CID104845
IUPAC Name(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
Molecular FormulaC21H32O3
Molecular Weight332.5
XLogP3.2
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity569
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1
InChIKey
DUHUCHOQIDJXAT-OLVMNOGESA-N
Chemical Structure
2D Structure
2D structure of Alphaxalone
CAS: 23930-19-0
CID: 104845
Formula: C21H32O3
MW: 332.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.5
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass332.23514488
Monoisotopic Mass332.23514488
Topological Polar Surface Area54.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity569
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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