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Bexarotene d4

CAT: 0024-sc-353071Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-353071Size:10 mg
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CAS Number
2182068-00-2

Chemical Information

Bexarotene-d4
CAS Number2182068-00-2
PubChem CID71434144
IUPAC Name2,3,5,6-tetradeuterio-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
Molecular FormulaC24H28O2
Molecular Weight352.5
XLogP7.6
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity551
SMILES
[2H]C1=C(C(=C(C(=C1C(=C)C2=CC3=C(C=C2C)C(CCC3(C)C)(C)C)[2H])[2H])C(=O)O)[2H]
InChI
InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)/i7D,8D,9D,10D
InChIKey
NAVMQTYZDKMPEU-ULDPCNCHSA-N
Chemical Structure
2D Structure
2D structure of Bexarotene-d4
CAS: 2182068-00-2
CID: 71434144
Formula: C24H28O2
MW: 352.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight352.5
XLogP37.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass352.234037115
Monoisotopic Mass352.234037115
Topological Polar Surface Area37.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity551
Isotope Atom Count4
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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