Vitas-M small molecule compound
(E)-[5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]{1-[2-(morpholin-4-ium-4-yl)ethyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene}methanolate
Catalog ID
STL150554
SMILES COc1c(OC)cc(cc1OC)C1N(CC[NH+]2CCOCC2)C(=O)C(=O)/C/1=C(\c1c(C)[nH]c(c1C)C(=O)OC)/[O-]
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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 C28H35N3O9 MW 557.60 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H35N3O9/c1-15-20(16(2)29-22(15)28(35)39-6)24(32)21-23(17-13-18(36-3)26(38-5)19(14-17)37-4)31(27(34)25(21)33)8-7-30-9-11-40-12-10-30/h13-14,23,29,32H,7-12H2,1-6H3/b24-21+InChIKey
WDUDWKVBKQFLKE-DARPEHSRSA-NSynonyms
(E)(5(methoxycarbonyl)24dimethyl1Hpyrrol3yl)(1(2(morpholin4ium4yl)ethyl)45dioxo2(345trimethoxyphenyl)pyrrolidin3ylidene)methanolate
(E)(5METHOXYCARBONYL24DIMETHYL1HPYRROL3YL)(1(2MORPHOLIN4IUM4YLETHYL)45DIOXO2(345TRIMETHOXYPHENYL)PYRROLIDIN3YLIDENE)METHANOLATE
CC1=C(NC(=C1C(=C2C(N(C(=O)C2=O)CCN3CCOCC3)C4=CC(=C(C(=C4)OC)OC)OC)O)C)C(=O)OC
COc1c(OC)cc(cc1OC)C1N(CC(NH+)2CCOCC2)C(=O)C(=O)C1=C(c1c(C)(nH)c(c1C)C(=O)OC)(O)
InChI=1SC28H35N3O9c11520(16(2)2922(15)28(35)396)24(32)2123(171318(363)26(385)19(1417)374)31(27(34)25(21)33)873091140121030h1314232932H712H216H3b2421+
METHYL4((4HYDROXY1(2MORPHOLIN4YLETHYL)5OXO2(345TRIMETHOXYPHENYL)(3PYRROLIN3YL))CARBONYL)35DIMETHYLPYRROLE2CARBOXYLATE
METHYL4((E)HYDROXY(1(2MORPHOLIN4YLETHYL)45DIOXO2(345TRIMETHOXYPHENYL)PYRROLIDIN3YLIDENE)METHYL)35DIMETHYL1HPYRROLE2CARBOXYLATE
MFCD20755858
ZINC000102932054
ZINC000102932056
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