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Summary Geometry Related PDB entries

A1L61

Summary

Name:	8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5,9-bis(oxidanyl)pyrano[3,2-b]xanthen-6-one
Formula:	C24 H24 O6
Formal charge:	0
Formula weight:	408.444 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5,9-bis(oxidanyl)pyrano[3,2-b]xanthen-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3
InChIKey	InChI	1.06	HQWHKELJHUFLGD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(O)c3C(=O)c2c1CC=C(C)C
SMILES	CACTVS	3.385	COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(O)c3C(=O)c2c1CC=C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)O)C=CC(O4)(C)C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)O)C=CC(O4)(C)C)C

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