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BMS 453

CAT: 0926-RGA97743-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-RGA97743-01Size:25 mg
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CAS Number
166977-43-1
MDL Number
MFCD18086870
Smiles
CC1 (CC=C (C2=C1C=CC (=C2) /C=C/C3=CC=C (C=C3) C (=O) O) C4=CC=CC=C4) C
Molecular Formula
C27H24O2
Molecular Weight
380.48 g/mol
Controlled
No

Chemical Information

Bms453

BMS-453 is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It is a potent retinoic acid receptor gamma (RARbeta) agonist that acts as an antagonist against RARalpha and RARgamma. It has a role as a teratogenic agent, a retinoic acid receptor alpha antagonist, a retinoic acid receptor beta agonist and a retinoic acid receptor gamma antagonist. It is a member of benzoic acids, a stilbenoid and a member of dihydronaphthalenes.

CAS Number166977-43-1
PubChem CID9875424
IUPAC Name4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid
Molecular FormulaC27H24O2
Molecular Weight380.5
XLogP6.9
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity629
SMILES
CC1(CC=C(C2=C1C=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4)C
InChI
InChI=1S/C27H24O2/c1-27(2)17-16-23(21-6-4-3-5-7-21)24-18-20(12-15-25(24)27)9-8-19-10-13-22(14-11-19)26(28)29/h3-16,18H,17H2,1-2H3,(H,28,29)/b9-8+
InChIKey
VUODRPPTYLBGFM-CMDGGOBGSA-N
Chemical Structure
2D Structure
2D structure of Bms453
CAS: 166977-43-1
CID: 9875424
Formula: C27H24O2
MW: 380.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight380.5
XLogP36.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass380.177630004
Monoisotopic Mass380.177630004
Topological Polar Surface Area37.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity629
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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