Vitas-M small molecule compound
3-(1,3-benzodioxol-5-yl)-3-[(2S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohex[2]en]-3'-yl]-N-(2-hydroxy-4,5-dihydro-3H-1-benzazepin-3-yl)propanamide
Catalog ID
STL552578
SMILES COc1cc(OC)c(c2c1C(=O)[C@]1(O2)[C@H](C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)NC1CCc2c(N=C1O)cccc2)Cl
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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 C36H33ClN2O10 MW 689.12 g/mol Purity >90% as per NMR
InChI
InChI=1S/C36H33ClN2O10/c1-17-12-23(40)29(33(42)36(17)34(43)30-26(45-2)15-27(46-3)31(37)32(30)49-36)20(19-9-11-24-25(13-19)48-16-47-24)14-28(41)38-22-10-8-18-6-4-5-7-21(18)39-35(22)44/h4-7,9,11,13,15,17,20,22,42H,8,10,12,14,16H2,1-3H3,(H,38,41)(H,39,44)/t1InChIKey
IXNVFLYQDFEOBK-RUSCRCOXSA-NSynonyms
135640792
3(13benzodioxol5yl)3((2~(S)4~(R))7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)~(N)(2oxo1345tetrahydro1benzazepin3yl)propanamide
3(13benzodioxol5yl)3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)N(2hydroxy45dihydro3H1benzazepin3yl)propanamide
InChI=1SC36H33ClN2O10c1171223(40)29(33(42)36(17)34(43)3026(452)1527(463)31(37)32(30)4936)20(199112425(1319)48164724)1428(41)382210818645721(18)3935(22)44h47911131517202242H810121416H213H3(H3841)(H3944)t1720?22?36+m1s1
ZINC001547206328
ZINC001547206333
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