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)-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-yl}-3-[4-(methylsulfanyl)p
Catalog ID
STL551972
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)c1ccc(cc1)SC
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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 C42H46ClN3O9S2 MW 836.43 g/mol Purity >90% as per NMR
InChI
InChI=1S/C42H46ClN3O9S2/c1-22-15-30(47)35(39(50)42(22)40(51)36-31(53-2)18-32(54-3)37(43)38(36)55-42)27(24-9-11-26(57-5)12-10-24)17-33(48)44-28(13-14-56-4)41(52)45-19-23-16-25(21-45)29-7-6-8-34(49)46(29)20-23/h6-12,18,22-23,25,27-28,50H,13-17,19-21H2,1-5H3InChIKey
KRQIHFRNIZNUDH-ROABYSNASA-NSynonyms
135640288
3(7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)~(N)(4methylsulfanyl1oxo1((1~(S)9~(R))6oxo711diazatricyclo(7310^(27))trideca24dien11yl)butan2yl)3(4methylsulfanylphenyl)propanamide
3(7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)N(4(methylsulfanyl)1oxo1((1S5R)8oxo1568tetrahydro2H15methanopyrido(12a)(15)diazocin3(4H)yl)butan2yl)3(4(methylsulfanyl)p
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)c1ccc(cc1)SC
InChI=1SC42H46ClN3O9S2c1221530(47)35(39(50)42(22)40(51)3631(532)1832(543)37(43)38(36)5542)27(2491126(575)121024)1733(48)4428(1314564)41(52)4519231625(2145)2976834(49)46(29)2023h61218222325272850H13171921H215H3(H4448)t22?2325+27?28?42?m1s1
ZINC001547138397
ZINC001547205810
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