Vitas-M small molecule compound
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohex[2]en]-3'-yl)-3-[4-(methylsulfanyl)phenyl]-N-(2-{[(1S,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]sulfonyl}ethyl)propanamide
Catalog ID
STL551749
SMILES CSc1ccc(cc1)C(C1=C(O)C2(C(CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)CC(=O)NCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
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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 C39H42ClN3O10S2 MW 812.36 g/mol Purity >90% as per NMR
InChI
InChI=1S/C39H42ClN3O10S2/c1-21-14-28(44)33(37(47)39(21)38(48)34-29(51-2)17-30(52-3)35(40)36(34)53-39)26(23-8-10-25(54-4)11-9-23)16-31(45)41-12-13-55(49,50)42-18-22-15-24(20-42)27-6-5-7-32(46)43(27)19-22/h5-11,17,21-22,24,26,47H,12-16,18-20H2,1-4H3,(H,41,4InChIKey
FRELYUWXPQXAOR-VSFOXCBJSA-NSynonyms
135640101
3(7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)3(4methylsulfanylphenyl)~(N)(2(((1~(S)9~(S))6oxo711diazatricyclo(7310^(27))trideca24dien11yl)sulfonyl)ethyl)propanamide
3(7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)3(4(methylsulfanyl)phenyl)N(2(((1S5S)8oxo1568tetrahydro2H15methanopyrido(12a)(15)diazocin3(4H)yl)sulfonyl)ethyl)propanamide
CSc1ccc(cc1)C(C1=C(O)(C@)2((C@@H)(CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)CC(=O)NCCS(=O)(=O)N1C(C@H)2C(C@@H)(C1)c1n(C2)c(=O)ccc1
InChI=1SC39H42ClN3O10S2c1211428(44)33(37(47)39(21)38(48)3429(512)1730(523)35(40)36(34)5339)26(2381025(544)11923)1631(45)41121355(4950)4218221524(2042)2765732(46)43(27)1922h511172122242647H12161820H214H3(H4145)t21?2224+26?39?m1s1
ZINC001547138709
ZINC001547211022
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