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SR 11302

CAT: 0127-BUP07696Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
160162-42-5
Smiles
C\C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/c1ccc(C)cc1)=C/C(O)=O

Chemical Information

(2E,4E,6Z,8E)-3-Methyl-7-(p-tolyl)-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

SR11302 is a retinoid that is all-trans-retinoic acid in which the methyl group at position 9 is replaced by a 4-methylphenyl group. It is an inhibitor of activator protein-1 which exhibits antitumour effects in vivo. It has a role as an antineoplastic agent and an AP-1 antagonist. It is a retinoid, a member of toluenes and an alpha,beta-unsaturated monocarboxylic acid. It is functionally related to an all-trans-retinoic acid.

CAS Number160162-42-5
PubChem CID9976842
IUPAC Name(2E,4E,6Z,8E)-3-methyl-7-(4-methylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Molecular FormulaC26H32O2
Molecular Weight376.5
XLogP7.9
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity705
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C2=CC=C(C=C2)C
InChI
InChI=1S/C26H32O2/c1-19-11-13-23(14-12-19)22(10-6-8-20(2)18-25(27)28)15-16-24-21(3)9-7-17-26(24,4)5/h6,8,10-16,18H,7,9,17H2,1-5H3,(H,27,28)/b8-6+,16-15+,20-18+,22-10-
InChIKey
RQANARBNMTXCDM-DKOHIBGUSA-N
Chemical Structure
2D Structure
2D structure of (2E,4E,6Z,8E)-3-Methyl-7-(p-tolyl)-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
CAS: 160162-42-5
CID: 9976842
Formula: C26H32O2
MW: 376.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.5
XLogP37.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass376.240230259
Monoisotopic Mass376.240230259
Topological Polar Surface Area37.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity705
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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