CEK

(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(1-naphthylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide

Created:	2010-02-16
Last modified:	2020-06-05

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1 entries where CEK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	1
Bond Count	63
Aromatic Bond Count	17

2D diagram of CEK

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Chemical Component Summary
Name	(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(1-naphthylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
Synonyms	(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(naphthalen-1-ylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
Systematic Name (OpenEye OEToolkits)	(9aS)-8-ethanoyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(naphthalen-1-ylmethyl)-9-oxo-dibenzofuran-4-carboxamide
Formula	C₂₈ H₂₃ N O₇
Molecular Weight	485.485
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C]23C)O)c1C(=O)NCc4cccc5ccccc45
SMILES	OpenEye OEToolkits	1.7.0	CC(=O)C1=C(C=C2C(C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cccc5c4cccc5)OC)O)C)O
Canonical SMILES	CACTVS	3.352	COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C@@]23C)O)c1C(=O)NCc4cccc5ccccc45
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(=O)C1=C(C=C2[C@@](C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cccc5c4cccc5)OC)O)C)O
InChI	InChI	1.03	InChI=1S/C28H23NO7/c1-14(30)22-18(31)12-21-28(2,26(22)33)24-19(32)11-20(35-3)23(25(24)36-21)27(34)29-13-16-9-6-8-15-7-4-5-10-17(15)16/h4-12,31-32H,13H2,1-3H3,(H,29,34)/t28-/m1/s1
InChIKey	InChI	1.03	GHOGOLYMMHFNIT-MUUNZHRXSA-N

Related Resource References

Resource Name	Reference
PubChem	16066144
ChEMBL	CHEMBL1231733

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