Products for Research Use Only

EIDD-036

CAT: 0013-GTR19273033-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273033-01Size:10 mg
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Description
EIDD-036 is a C-20 oxime of Progesterone capable of crossing the blood-brain barrier and binding to progesterone receptors (PR) with an IC50 value of 171 nM. It is the active metabolite of EIDD-1723 and has poor water solubility, making rapid administration in acute injuries challenging. EIDD-036 is applicable for traumatic brain injury (TBI) research.
CAS Number
211302-60-2
Smiles
C[C@@]12[C@] ([C@]3 ([C@@] ([C@]4 (C) C (CC3) =CC (=O) CC4) (CC1) [H]) [H]) (CC[C@@H]2C (=NO) C) [H]
Molecular Formula
C21H31NO2
Molecular Weight
329.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

20-(Hydroxyimino)pregn-4-en-3-one
CAS Number211302-60-2
PubChem CID161496973
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC21H31NO2
Molecular Weight329.5
XLogP4.1
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity621
SMILES
CC(=NO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI
InChI=1S/C21H31NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19,24H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
InChIKey
WGIMTKVWTJMLDA-LEKSSAKUSA-N
Chemical Structure
2D Structure
2D structure of 20-(Hydroxyimino)pregn-4-en-3-one
CAS: 211302-60-2
CID: 161496973
Formula: C21H31NO2
MW: 329.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight329.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass329.235479232
Monoisotopic Mass329.235479232
Topological Polar Surface Area49.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity621
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes