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Hexestrol-d4

CAT: 0931-TMIR-0012-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TMIR-0012-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1189950-25-1
Target
Estrogen Receptor/ERR
Related Pathways
Endocrinology/Hormones
Bioactivity
Hexestrol-d4 is a deuterated compound of Hexestrol. Hexestrol has a CAS number of 84-16-2. Hexestrol binds to ERα and ERβ with EC50 of 0.07 nM and 0.175 nM, respectively.
Smiles
C(C(C(C)([D])[D])C1=CC=C(O)C=C1)(C(C)([D])[D])C2=CC=C(O)C=C2
Molecular Formula
C18D4H18O2
Molecular Weight
274.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-[2,2,5,5-Tetradeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol
CAS Number1189950-25-1
PubChem CID46781694
IUPAC Name4-[2,2,5,5-tetradeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol
Molecular FormulaC18H22O2
Molecular Weight274.4
XLogP5.2
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count20
Formal Charge0
Complexity235
SMILES
[2H]C([2H])(C)C(C1=CC=C(C=C1)O)C(C2=CC=C(C=C2)O)C([2H])([2H])C
InChI
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/i3D2,4D2
InChIKey
PBBGSZCBWVPOOL-KHORGVISSA-N
Chemical Structure
2D Structure
2D structure of 4-[2,2,5,5-Tetradeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol
CAS: 1189950-25-1
CID: 46781694
Formula: C18H22O2
MW: 274.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight274.4
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass274.187086924
Monoisotopic Mass274.187086924
Topological Polar Surface Area40.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity235
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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TRC-H295303-1MGHexestrol-d4
HY-B1662S(Rac) -Hexestrol-d4
013186Hexestrol-d4 discontinued
TRC-H295311-2.5MGHexestrol-d4 Dimethyl Ether
278928-01Hexestrol

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