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Raloxifene Dimer

CAT: 1596-AR-R01077-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R01077-02Size:25 Units
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CAS Number
618902-12-8
Synonyms
(6,6'-dihydroxy-2,2'-bis (4-hydroxyphenyl) -[7,7'-bibenzo[b]thiophene]-3,3'-diyl) bis ((4- (2- (piperidin-1-yl) ethoxy) phenyl) methanone)
Molecular Formula
C56H52N2O8S2
Molecular Weight
945.18
API Name
Raloxifene

Chemical Information

Raloxifene Dimer
CAS Number618902-12-8
PubChem CID102197544
IUPAC Name[6-hydroxy-7-[6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-7-yl]-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
Molecular FormulaC56H52N2O8S2
Molecular Weight945.2
XLogP11.9
Topological Polar Surface Area196
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Heavy Atom Count68
Formal Charge0
Complexity1480
SMILES
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4C5=C(C=CC6=C5SC(=C6C(=O)C7=CC=C(C=C7)OCCN8CCCCC8)C9=CC=C(C=C9)O)O)O)C1=CC=C(C=C1)O
InChI
InChI=1S/C56H52N2O8S2/c59-39-15-7-37(8-16-39)53-47(51(63)35-11-19-41(20-12-35)65-33-31-57-27-3-1-4-28-57)43-23-25-45(61)49(55(43)67-53)50-46(62)26-24-44-48(54(68-56(44)50)38-9-17-40(60)18-10-38)52(64)36-13-21-42(22-14-36)66-34-32-58-29-5-2-6-30-58/h7-26,59-62H,1-6,27-34H2
InChIKey
YRRTXEHIDQKSOF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Raloxifene Dimer
CAS: 618902-12-8
CID: 102197544
Formula: C56H52N2O8S2
MW: 945.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight945.2
XLogP311.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass944.31650897
Monoisotopic Mass944.31650897
Topological Polar Surface Area196 Ų
Heavy Atom Count68
Formal Charge0
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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