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Elacestrant dihydrochloride

CAT: 0926-FE177759-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FE177759-01Size:1 mg
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CAS Number
1349723-93-8
Smiles
CCNCCC1=CC=C (C=C1) CN (CC) C2=C (C=CC (=C2) OC) [C@@H]3CCC4=C (C3) C=CC (=C4) O.Cl.Cl
Molecular Formula
C30H40Cl2N2O2
Molecular Weight
531.56 g/mol
Controlled
No

Chemical Information

Elacestrant Hydrochloride

Elacestrant Hydrochloride is the hydrochloride salt form of elacestrant, an orally available, selective estrogen receptor degrader (SERD), with antineoplastic activity. Upon oral administration, elacestrant acts as a SERD, which binds to the estrogen receptor (ER) and induces a conformational change that results in the proteosomal degradation of the receptor. This prevents ER-mediated signaling and inhibits proliferation of ER-expressing cancer cells.

CAS Number1349723-93-8
PubChem CID67479909
IUPAC Name(6R)-6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;dihydrochloride
Molecular FormulaC30H40Cl2N2O2
Molecular Weight531.6
Topological Polar Surface Area44.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity578
SMILES
CCNCCC1=CC=C(C=C1)CN(CC)C2=C(C=CC(=C2)OC)[C@@H]3CCC4=C(C3)C=CC(=C4)O.Cl.Cl
InChI
InChI=1S/C30H38N2O2.2ClH/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26;;/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3;2*1H/t26-;;/m1../s1
InChIKey
XGFHYCAZOCBCRQ-FBHGDYMESA-N
Chemical Structure
2D Structure
2D structure of Elacestrant Hydrochloride
CAS: 1349723-93-8
CID: 67479909
Formula: C30H40Cl2N2O2
MW: 531.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight531.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass530.2466839
Monoisotopic Mass530.2466839
Topological Polar Surface Area44.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity578
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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