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Elacestrant Impurity 5

CAT: 1299-RM-E556005-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E556005-02Size:25 mg
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CAS Number
2309762-29-4
Synonyms
(S) -6- (2- (ethyl (4- (2- (ethylamino) ethyl) benzyl) amino) -4-methoxyphenyl) -5,6,7,8-tetrahydronaphthalen-2-ol
Molecular Formula
C30H38N2O2
Molecular Weight
458.65
Target Alternative Name
Elacestrant
Product Name Synonym
(S) -6- (2- (ethyl (4- (2- (ethylamino) ethyl) benzyl) amino) -4-methoxyphenyl) -5,6,7,8-tetrahydronaphthalen-2-ol

Chemical Information

Elacestrant S enantiomer
CAS Number2309762-29-4
PubChem CID101364838
IUPAC Name(6S)-6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
Molecular FormulaC30H38N2O2
Molecular Weight458.6
XLogP6.3
Topological Polar Surface Area44.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count34
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
InChI
InChI=1S/C30H38N2O2/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/t26-/m0/s1
InChIKey
SIFNOOUKXBRGGB-SANMLTNESA-N
Chemical Structure
2D Structure
2D structure of Elacestrant S enantiomer
CAS: 2309762-29-4
CID: 101364838
Formula: C30H38N2O2
MW: 458.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.6
XLogP36.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass458.293328459
Monoisotopic Mass458.293328459
Topological Polar Surface Area44.7 Ų
Heavy Atom Count34
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 Count1
Compound Is CanonicalizedYes

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