Bexarotene

CAT: 0024-sc-217753ASize: 100 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-217753ASize:100 mg

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CAS Number

153559-49-0

Chemical Information

Bexarotene

Bexarotene is a member of benzoic acids, a member of naphthalenes and a retinoid. It has a role as an antineoplastic agent.

CAS Number	153559-49-0
PubChem CID	82146
IUPAC Name	4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
Molecular Formula	C24H28O2
Molecular Weight	348.5
XLogP	7.6
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	26
Formal Charge	0
Complexity	551

SMILES

CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C

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)

InChIKey

NAVMQTYZDKMPEU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 153559-49-0

CID: 82146

Formula: C24H28O2

MW: 348.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	348.5
XLogP3	7.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	348.208930132
Monoisotopic Mass	348.208930132
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	551
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
A8380-50	Bexarotene