WNC

(5~{S},6~{S},11~{S})-11-methyl-5,6,15,17-tetrakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione

Created:	2023-10-09
Last modified:	2025-04-16

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	3
Bond Count	48
Aromatic Bond Count	6

2D diagram of WNC

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Chemical Component Summary
Name	(5~{S},6~{S},11~{S})-11-methyl-5,6,15,17-tetrakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione
Systematic Name (OpenEye OEToolkits)	(5~{S},6~{S},11~{S})-11-methyl-5,6,15,17-tetrakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione
Formula	C₁₇ H₂₂ O₈
Molecular Weight	354.352
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1CCCC(=O)[CH](O)[CH](O)CCOc2cc(O)cc(O)c2C(=O)O1
SMILES	OpenEye OEToolkits	2.0.7	CC1CCCC(=O)C(C(CCOc2cc(cc(c2C(=O)O1)O)O)O)O
Canonical SMILES	CACTVS	3.385	C[C@H]1CCCC(=O)[C@@H](O)[C@@H](O)CCOc2cc(O)cc(O)c2C(=O)O1
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]1CCCC(=O)[C@H]([C@H](CCOc2cc(cc(c2C(=O)O1)O)O)O)O
InChI	InChI	1.06	InChI=1S/C17H22O8/c1-9-3-2-4-11(19)16(22)12(20)5-6-24-14-8-10(18)7-13(21)15(14)17(23)25-9/h7-9,12,16,18,20-22H,2-6H2,1H3/t9-,12-,16-/m0/s1
InChIKey	InChI	1.06	AVHRJYOJBJIPBS-HCYDYPBKSA-N

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.