Vitas-M small molecule compound
4-hydroxy-5-{[6-hydroxy-3-(2-methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl](4-methoxy-3-{[(1R,5R)-8-oxo-1,3,5,6,8-pentahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3-ium-3(4H)-yl]methyl}phenyl)methyl}-1-(2-methylphenyl)-6-oxo-1,6-dihydro
Catalog ID
STL528368
SMILES COc1ccc(cc1C[NH+]1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C(c1c(O)[nH]c(=S)n(c1=O)c1ccccc1C)c1c(O)nc(n(c1=O)c1ccccc1C)[S-]
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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 C42H40N6O6S2 MW 788.95 g/mol Purity >90% as per NMR
InChI
InChI=1S/C42H40N6O6S2/c1-23-9-4-6-11-29(23)47-39(52)35(37(50)43-41(47)55)34(36-38(51)44-42(56)48(40(36)53)30-12-7-5-10-24(30)2)26-15-16-32(54-3)28(18-26)22-45-19-25-17-27(21-45)31-13-8-14-33(49)46(31)20-25/h4-16,18,25,27,34,50-51H,17,19-22H2,1-3H3,(H,43,5InChIKey
ZIJJXKHJDYBGKF-AHKZPQOWSA-NSynonyms
4hydroxy5((6hydroxy3(2methylphenyl)4oxo2thioxo1234tetrahydropyrimidin5yl)(4methoxy3(((1R5R)8oxo13568pentahydro2H15methanopyrido(12a)(15)diazocin3ium3(4H)yl)methyl)phenyl)methyl)1(2methylphenyl)6oxo16dihydro
InChI=1SC42H40N6O6S2c1239461129(23)4739(52)35(37(50)4341(47)55)34(3638(51)4442(56)48(40(36)53)3012751024(30)2)26151632(543)28(1826)224519251727(2145)311381433(49)46(31)2025h416182527345051H171922H213H3(H4355)(H4456)t2527+m0s1
ZINC000085888772
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