9AU

4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one

Created:	2018-02-26
Last modified:	2019-02-27

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4 entries where 9AU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	6

2D diagram of 9AU

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Chemical Component Summary
Name	4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
Systematic Name (OpenEye OEToolkits)	4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
Formula	C₂₄ H₃₀ O₃
Molecular Weight	366.493
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)c2ccccc2OC1=O
SMILES	OpenEye OEToolkits	2.0.6	CC(=CCCC(=CCCC(=CCC1=C(c2ccccc2OC1=O)O)C)C)C
Canonical SMILES	CACTVS	3.385	CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1=C(O)c2ccccc2OC1=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(=CCC/C(=C/CC/C(=C/CC1=C(c2ccccc2OC1=O)O)/C)/C)C
InChI	InChI	1.03	InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+
InChIKey	InChI	1.03	NJJDBBUWWOAOLD-CFBAGHHKSA-N

Related Resource References

Resource Name	Reference
PubChem	54679300
ChEMBL	CHEMBL268393, CHEMBL174839

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.