Vitas-M small molecule compound
N~2~-{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]propanoyl}-N-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-L-alaninamide
Catalog ID
STL552077
SMILES COc1cc(OC)c(c2c1C(=O)[C@]1(O2)[C@H](C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)N[C@H](C(=O)NCc1cc(=O)n(c(=O)n1C)C)C)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 C36H37ClN4O12 MW 753.16 g/mol Purity >90% as per NMR
InChI
InChI=1S/C36H37ClN4O12/c1-16-9-21(42)28(32(45)36(16)33(46)29-24(49-5)13-25(50-6)30(37)31(29)53-36)20(18-7-8-22-23(10-18)52-15-51-22)12-26(43)39-17(2)34(47)38-14-19-11-27(44)41(4)35(48)40(19)3/h7-8,10-11,13,16-17,20,45H,9,12,14-15H2,1-6H3,(H,38,47)(H,39,43InChIKey
YCHJQPNNQKQGMO-NKVCMIEWSA-NSynonyms
135640374
3(13benzodioxol5yl)3((2~(S)4~(R))7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)~(N)((2~(S))1((13dimethyl26dioxopyrimidin4yl)methylamino)1oxopropan2yl)propanamide
COc1cc(OC)c(c2c1C(=O)(C@)1(O2)(C@H)(C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)N(C@H)(C(=O)NCc1cc(=O)n(c(=O)n1C)C)C)Cl
InChI=1SC36H37ClN4O12c116921(42)28(32(45)36(16)33(46)2924(495)1325(506)30(37)31(29)5336)20(18782223(1018)52155122)1226(43)3917(2)34(47)3814191127(44)41(4)35(48)40(19)3h7810111316172045H9121415H216H3(H3847)(H3943)t1617+20?36+m1s1
N~2~(3(13benzodioxol5yl)3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)propanoyl)N((13dimethyl26dioxo1236tetrahydropyrimidin4yl)methyl)Lalaninamide
ROPYRIMIDIN4YL)METHYL)LALANINAMIDE
ZINC001547138999
ZINC001547139000
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