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EM 1404

CAT: 0931-T88714-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T88714-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
243836-37-5
Target
Dehydrogenase
Related Pathways
Metabolism
Bioactivity
EM 1404 is a 17β-HSD5 inhibitor with an IC50 value of 3.2 nM.
Smiles
C[C@@]12[C@]3(CC[C@]1([C@]4([C@](CC2)(C=5C(CC4)=CC(C(N)=O)=CC5)[H])[H])[H])OC(=O)C(C)(C)CC3
Molecular Formula
C25H33NO3
Molecular Weight
395.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-carboxamido-1,3,5(10)-estratrien-17(R)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran
CAS Number243836-37-5
PubChem CID11987804
IUPAC Name(8R,9S,13S,14S,17R)-5',5',13-trimethyl-6'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-carboxamide
Molecular FormulaC25H33NO3
Molecular Weight395.5
XLogP4.9
Topological Polar Surface Area69.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count29
Formal Charge0
Complexity717
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]24CCC(C(=O)O4)(C)C)CCC5=C3C=CC(=C5)C(=O)N
InChI
InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1
InChIKey
YVAJWBACBRSVPR-NDUHRLLKSA-N
Chemical Structure
2D Structure
2D structure of 3-carboxamido-1,3,5(10)-estratrien-17(R)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran
CAS: 243836-37-5
CID: 11987804
Formula: C25H33NO3
MW: 395.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.5
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass395.24604391
Monoisotopic Mass395.24604391
Topological Polar Surface Area69.4 Ų
Heavy Atom Count29
Formal Charge0
Complexity717
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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