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Ethisterone

CAT: 1596-AR-E09035-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E09035-04Size:100 Units
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CAS Number
434-03-7
Synonyms
(17α) -hydroxy-pregn-4-en-20-yn-3-one
Molecular Formula
C21H28O2
Molecular Weight
312.5
API Name
Ethisterone

Chemical Information

Ethisterone

Ethisterone is a 17beta-hydroxy steroid that is testosterone in which the 17beta hydrogen is replaced by an ethynyl group. Ethisterone was the first orally active progestin and is a metabolite of danazol. It has a role as a drug metabolite and a progestin. It is a tertiary alcohol, a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a terminal acetylenic compound. It is functionally related to a testosterone.

CAS Number434-03-7
PubChem CID5284557
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC21H28O2
Molecular Weight312.4
XLogP3.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity637
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C
InChI
InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChIKey
CHNXZKVNWQUJIB-CEGNMAFCSA-N
Chemical Structure
2D Structure
2D structure of Ethisterone
CAS: 434-03-7
CID: 5284557
Formula: C21H28O2
MW: 312.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.4
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass312.208930132
Monoisotopic Mass312.208930132
Topological Polar Surface Area37.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity637
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

Alternative Products

CatalogName
011428Ethisterone

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