Vitas-M small molecule compound
3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohex[2]en]-3'-yl)-N-{4-(methylsulfanyl)-1-oxo-1-[(1S,5R)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]butan-2-y
Catalog ID
STL551833
SMILES CSCCC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)CC(C1=C(O)C2(C(CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)c1ccc2c(c1)OCO2
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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 C42H44ClN3O11S MW 834.34 g/mol Purity >90% as per NMR
InChI
InChI=1S/C42H44ClN3O11S/c1-21-12-28(47)35(39(50)42(21)40(51)36-31(53-2)16-32(54-3)37(43)38(36)57-42)25(23-8-9-29-30(14-23)56-20-55-29)15-33(48)44-26(10-11-58-4)41(52)45-17-22-13-24(19-45)27-6-5-7-34(49)46(27)18-22/h5-9,14,16,21-22,24-26,50H,10-13,15,17-20InChIKey
BTRYLJZFAMAWRE-VNXRMZAKSA-NSynonyms
135640171
3(13benzodioxol5yl)3(7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)~(N)(4methylsulfanyl1oxo1((1~(S)9~(R))6oxo711diazatricyclo(7310^(27))trideca24dien11yl)butan2yl)propanamide
3(13benzodioxol5yl)3(7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)N(4(methylsulfanyl)1oxo1((1S5R)8oxo1568tetrahydro2H15methanopyrido(12a)(15)diazocin3(4H)yl)butan2y
CSCC(C@@H)(C(=O)N1C(C@H)2C(C@@H)(C1)c1n(C2)c(=O)ccc1)NC(=O)CC(C1=C(O)(C@)2((C@@H)(CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)c1ccc2c(c1)OCO2
InChI=1SC42H44ClN3O11Sc1211228(47)35(39(50)42(21)40(51)3631(532)1632(543)37(43)38(36)5742)25(23892930(1423)56205529)1533(48)4426(1011584)41(52)4517221324(1945)2765734(49)46(27)1822h5914162122242650H1013151720H214H3(H4448)t21?2224+25?26?42?m1s1
ZINC001547138216
ZINC001547208456
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