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7-Oxo Bexarotene

CAT: 0572-TRC-O869885-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O869885-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
368451-15-4
Synonyms
7-Oxo Bexarotene
Hazard Statement
No Data Available
Smiles
Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(C)(C)C(=O)CC2(C)C
Molecular Formula
C24 H26 O3
Molecular Weight
362.461
InChI
InChI=1S/C24H26O3/c1-14-11-19-20(24(5,6)21(25)13-23(19,3)4)12-18(14)15(2)16-7-9-17(10-8-16)22(26)27/h7-12H,2,13H2,1,3-6H3,(H,26,27)
Additionnal Information
IUPAC name: 4-[1-(3,5,5,8,8-pentamethyl-7-oxo-6H-naphthalen-2-yl)ethenyl]benzoic acid
Shipping Conditions
Room Temperature

Chemical Information

7-Oxo-bexarotene
CAS Number368451-15-4
PubChem CID101142043
IUPAC Name4-[1-(3,5,5,8,8-pentamethyl-7-oxo-6H-naphthalen-2-yl)ethenyl]benzoic acid
Molecular FormulaC24H26O3
Molecular Weight362.5
XLogP6
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity622
SMILES
CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(C(=O)CC2(C)C)(C)C
InChI
InChI=1S/C24H26O3/c1-14-11-19-20(24(5,6)21(25)13-23(19,3)4)12-18(14)15(2)16-7-9-17(10-8-16)22(26)27/h7-12H,2,13H2,1,3-6H3,(H,26,27)
InChIKey
XLMHAABXFLIUNQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Oxo-bexarotene
CAS: 368451-15-4
CID: 101142043
Formula: C24H26O3
MW: 362.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.5
XLogP36
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass362.18819469
Monoisotopic Mass362.18819469
Topological Polar Surface Area54.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity622
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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