Vitas-M small molecule compound
(E)-2,3-dihydro-1,4-benzodioxin-6-yl{2-[4-(methoxycarbonyl)phenyl]-4,5-dioxo-1-(pyridinium-3-ylmethyl)pyrrolidin-3-ylidene}methanolate
Catalog ID
STL041327
SMILES COC(=O)c1ccc(cc1)C1/C(=C(/c2ccc3c(c2)OCCO3)\[O-])/C(=O)C(=O)N1Cc1ccc[nH+]c1
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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 C27H22N2O7 MW 486.48 g/mol Purity >90% as per NMR
InChI
InChI=1S/C27H22N2O7/c1-34-27(33)18-6-4-17(5-7-18)23-22(24(30)19-8-9-20-21(13-19)36-12-11-35-20)25(31)26(32)29(23)15-16-3-2-10-28-14-16/h2-10,13-14,23,30H,11-12,15H2,1H3/b24-22+InChIKey
NPMLZGSIZGMAFI-ZNTNEXAZSA-NSynonyms
(E)23dihydro14benzodioxin6yl(2(4(methoxycarbonyl)phenyl)45dioxo1(pyridinium3ylmethyl)pyrrolidin3ylidene)methanolate
(E)23DIHYDRO14BENZODIOXIN6YL(2(4METHOXYCARBONYLPHENYL)45DIOXO1(PYRIDIN1IUM3YLMETHYL)PYRROLIDIN3YLIDENE)METHANOLATE
COC(=O)C1=CC=C(C=C1)C2C(=C(C3=CC4=C(C=C3)OCCO4)O)C(=O)C(=O)N2CC5=CN=CC=C5
COC(=O)c1ccc(cc1)C1C(=C(c2ccc3c(c2)OCCO3)(O))C(=O)C(=O)N1Cc1ccc(nH+)c1
InChI=1SC27H22N2O7c13427(33)186417(5718)2322(24(30)19892021(1319)3612113520)25(31)26(32)29(23)15163210281416h21013142330H111215H21H3b2422+
METHYL4((3E)3(23DIHYDRO14BENZODIOXIN6YL(HYDROXY)METHYLIDENE)45DIOXO1(PYRIDIN3YLMETHYL)PYRROLIDIN2YL)BENZOATE
METHYL4(3(23DIHYDRO14BENZODIOXIN6YLCARBONYL)4HYDROXY5OXO1(3PYRIDINYLMETHYL)25DIHYDRO1HPYRROL2YL)BENZOATE
MFCD18248086
ZINC000102867929
ZINC000102867932
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