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Epostane

CAT: 0931-T68664-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T68664-05Size:50 mg
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CAS Number
80471-63-2
Target
Others, Dehydrogenase
Related Pathways
Metabolism, Others
Purity
>99.99%
Bioactivity
Epostane acts as an antiprogestogen and terminates pregnancy by inhibiting 3β-hydroxysteroid dehydrogenase and preventing the biosynthesis of progesterone and pregnenolone. [4]
Smiles
C[C@@]12[C@]3([C@](C)(O3)C(O)=C(C#N)C1)CC[C@@]4([C@@]2(CC[C@@]5(C)[C@]4(CC[C@]5(C)O)[H])[H])[H]
Molecular Formula
C22H31NO3
Molecular Weight
357.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Epostane
CAS Number80471-63-2
PubChem CID6917713
IUPAC Name(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
Molecular FormulaC22H31NO3
Molecular Weight357.5
XLogP3.3
Topological Polar Surface Area76.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count26
Formal Charge0
Complexity782
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@]45[C@@]3(CC(=C([C@]4(O5)C)O)C#N)C
InChI
InChI=1S/C22H31NO3/c1-18-8-6-16-14(15(18)7-9-20(18,3)25)5-10-22-19(16,2)11-13(12-23)17(24)21(22,4)26-22/h14-16,24-25H,5-11H2,1-4H3/t14-,15-,16-,18-,19+,20-,21+,22-/m0/s1
InChIKey
CETKWEWBSMKADK-GSXVSZIWSA-N
Chemical Structure
2D Structure
2D structure of Epostane
CAS: 80471-63-2
CID: 6917713
Formula: C22H31NO3
MW: 357.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight357.5
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass357.23039385
Monoisotopic Mass357.23039385
Topological Polar Surface Area76.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity782
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

Alternative Products

CatalogName
MBS5811224Epostane

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