Vitas-M small molecule compound
(E)-[2-(3-butoxyphenyl)-4,5-dioxo-1-(pyridinium-4-ylmethyl)pyrrolidin-3-ylidene](2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
Catalog ID
STK590448
SMILES CCCCOc1cccc(c1)C1/C(=C(/c2ccc3c(c2)OCCO3)\[O-])/C(=O)C(=O)N1Cc1cc[nH+]cc1
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C29H28N2O6 MW 500.55 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H28N2O6/c1-2-3-13-35-22-6-4-5-20(16-22)26-25(27(32)21-7-8-23-24(17-21)37-15-14-36-23)28(33)29(34)31(26)18-19-9-11-30-12-10-19/h4-12,16-17,26,32H,2-3,13-15,18H2,1H3/b27-25+InChIKey
MSDUHSZTUJHKFG-IMVLJIQESA-NSynonyms
620566-91-8(4E)5(3BUTOXYPHENYL)4(23DIHYDRO14BENZODIOXIN6YL(HYDROXY)METHYLIDENE)1(PYRIDIN4YLMETHYL)PYRROLIDINE23DIONE
(E)(2(3butoxyphenyl)45dioxo1(pyridinium4ylmethyl)pyrrolidin3ylidene)(23dihydro14benzodioxin6yl)methanolate
620566918
CCCCOC1=CC=CC(=C1)C2C(=C(C3=CC4=C(C=C3)OCCO4)O)C(=O)C(=O)N2CC5=CC=NC=C5
CCCCOc1cccc(c1)C1C(=C(c2ccc3c(c2)OCCO3)(O))C(=O)C(=O)N1Cc1cc(nH+)cc1
InChI=1SC29H28N2O6c12313352264520(1622)2625(27(32)21782324(1721)3715143623)28(33)29(34)31(26)181991130121019h41216172632H23131518H21H3b2725+
MFCD07199591
ZINC000102607054
ZINC000102607058
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