R13

3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID

Created:	1999-07-08
Last modified:	2011-06-04

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1 entries where R13 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	6

2D diagram of R13

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Chemical Component Summary
Name	3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID
Systematic Name (OpenEye OEToolkits)	(2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
Formula	C₂₃ H₃₀ O₂
Molecular Weight	338.483
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)\C=C(\C=C\C=C(\c1ccc2c(c1)C(CCC2(C)C)(C)C)C)C
SMILES	CACTVS	3.341	CC(C=CC=C(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=CC(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(=CC(=O)O)C=CC=C(C)c1ccc2c(c1)C(CCC2(C)C)(C)C
Canonical SMILES	CACTVS	3.341	CC(/C=C/C=C(C)/c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C\C(=C/C(=O)O)\C=C\C=C(/C)\c1ccc2c(c1)C(CCC2(C)C)(C)C
InChI	InChI	1.03	InChI=1S/C23H30O2/c1-16(14-21(24)25)8-7-9-17(2)18-10-11-19-20(15-18)23(5,6)13-12-22(19,3)4/h7-11,14-15H,12-13H2,1-6H3,(H,24,25)/b8-7+,16-14+,17-9+
InChIKey	InChI	1.03	HGGVUZHIUHCATB-OOUGZNGESA-N

Related Resource References

Resource Name	Reference
PubChem	5289250
ChEMBL	CHEMBL160376

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