Vitas-M small molecule compound
(E)-[2-(4-tert-butylphenyl)-4,5-dioxo-1-(pyridinium-3-ylmethyl)pyrrolidin-3-ylidene](2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
Catalog ID
STK562653
SMILES [O-]/C(=C\1/C(=O)C(=O)N(C1c1ccc(cc1)C(C)(C)C)Cc1ccc[nH+]c1)/c1ccc2c(c1)OCCO2
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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 C29H28N2O5 MW 484.55 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H28N2O5/c1-29(2,3)21-9-6-19(7-10-21)25-24(26(32)20-8-11-22-23(15-20)36-14-13-35-22)27(33)28(34)31(25)17-18-5-4-12-30-16-18/h4-12,15-16,25,32H,13-14,17H2,1-3H3/b26-24+InChIKey
QMXJTHDPRTVFQB-SHHOIMCASA-NSynonyms
(4E)5(4TERTBUTYLPHENYL)4(23DIHYDRO14BENZODIOXIN6YL(HYDROXY)METHYLIDENE)1(PYRIDIN3YLMETHYL)PYRROLIDINE23DIONE
(E)(2(4TERTBUTYLPHENYL)45DIOXO1(PYRIDIN1IUM3YLMETHYL)PYRROLIDIN3YLIDENE)(23DIHYDRO14BENZODIOXIN6YL)METHANOLATE
(E)(2(4tertbutylphenyl)45dioxo1(pyridinium3ylmethyl)pyrrolidin3ylidene)(23dihydro14benzodioxin6yl)methanolate
(O)C(=C1C(=O)C(=O)N(C1c1ccc(cc1)C(C)(C)C)Cc1ccc(nH+)c1)c1ccc2c(c1)OCCO2
CC(C)(C)C1=CC=C(C=C1)C2C(=C(C3=CC4=C(C=C3)OCCO4)(O))C(=O)C(=O)N2CC5=C(NH+)=CC=C5
InChI=1SC29H28N2O5c129(23)219619(71021)2524(26(32)208112223(1520)3614133522)27(33)28(34)31(25)17185412301618h41215162532H131417H213H3b2624+
MFCD18244090
ZINC000102514281
ZINC000102514291
Check stock
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Check stock on Vitas-MAvailable files
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