Vitas-M small molecule compound
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-(methylsulfanyl)propyl]-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]-3-(3,4,5-trimethoxyphenyl)propanamide
Catalog ID
STL561906
SMILES CSCC[C@@H](c1nc2c([nH]1)cccc2)NC(=O)CC(C1=C(O)[C@]2([C@@H](CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)c1cc(OC)c(c(c1)OC)OC
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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 C39H42ClN3O10S MW 780.30 g/mol Purity >90% as per NMR
InChI
InChI=1S/C39H42ClN3O10S/c1-19-14-25(44)31(36(46)39(19)37(47)32-26(48-2)18-27(49-3)33(40)35(32)53-39)21(20-15-28(50-4)34(52-6)29(16-20)51-5)17-30(45)41-24(12-13-54-7)38-42-22-10-8-9-11-23(22)43-38/h8-11,15-16,18-19,21,24,46H,12-14,17H2,1-7H3,(H,41,45)(H,42InChIKey
IYTJDAUYLNQSLY-OCAFSZQCSA-NSynonyms
145705260
CSCC(C@@H)(c1nc2c((nH)1)cccc2)NC(=O)CC(C1=C(O)(C@)2((C@@H)(CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)c1cc(OC)c(c(c1)OC)OC
InChI=1SC39H42ClN3O10Sc1191425(44)31(36(46)39(19)37(47)3226(482)1827(493)33(40)35(32)5339)21(201528(504)34(526)29(1620)515)1730(45)4124(1213547)38422210891123(22)4338h81115161819212446H121417H217H3(H4145)(H4243)t1921?24+39+m1s1
MFCD32650964
N((1S)1(1HBENZIMIDAZOL2YL)3(METHYLSULFANYL)PROPYL)3((2S6R)7CHLORO2HYDROXY46DIMETHOXY6METHYL34DIOXO3HSPIRO(1BENZOFURAN21CYCLOHEX(2)EN)3YL)3(345TRIMETHOXYPHENYL
N((1S)1(1Hbenzimidazol2yl)3(methylsulfanyl)propyl)3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)3(345trimethoxyphenyl)propanamide
N((1S)1(1Hbenzimidazol2yl)3methylsulfanylpropyl)3((2S4R)7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)3(345trimethoxyphenyl)propanamide
N((S)1(1Hbenzo(d)imidazol2yl)3(methylthio)propyl)3((1S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(benzofuran21cyclohex(2)en)3yl)3(345trimethoxyphenyl)propanamide
ZINC001848443343
ZINC001848443344
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