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Vitas-M small molecule compound

ethyl 4-(N-{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-[4-(methylsulfanyl)phenyl]propanoyl}glycyl)piperazine-1-carboxylate

Catalog ID
STL552131
SMILES CCOC(=O)N1CCN(CC1)C(=O)CNC(=O)CC(C1=C(O)[C@]2([C@@H](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 C35H40ClN3O10S MW 730.24 g/mol Purity >90% as per NMR
InChI
InChI=1S/C35H40ClN3O10S/c1-6-48-34(45)39-13-11-38(12-14-39)27(42)18-37-26(41)16-22(20-7-9-21(50-5)10-8-20)28-23(40)15-19(2)35(32(28)43)33(44)29-24(46-3)17-25(47-4)30(36)31(29)49-35/h7-10,17,19,22,43H,6,11-16,18H2,1-5H3,(H,37,41)/t19-,22?,35+/m1/s1
InChIKey
UTSNFNKRLSJUSK-ITDVZLHKSA-N
Synonyms

135640416
CCOC(=O)N1CCN(CC1)C(=O)CNC(=O)CC(C1=C(O)(C@)2((C@@H)(CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)c1ccc(cc1)SC
ethyl4(2((3((2~(S)4~(R))7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)3(4methylsulfanylphenyl)propanoyl)amino)acetyl)piperazine1carboxylate
ethyl4(2(3((1S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(benzofuran21cyclohex(2)en)3yl)3(4(methylthio)phenyl)propanamido)acetyl)piperazine1carboxylate
ethyl4(N(3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)3(4(methylsulfanyl)phenyl)propanoyl)glycyl)piperazine1carboxylate
InChI=1SC35H40ClN3O10Sc164834(45)39131138(121439)27(42)183726(41)1622(207921(505)10820)2823(40)1519(2)35(32(28)43)33(44)2924(463)1725(474)30(36)31(29)4935h71017192243H6111618H215H3(H3741)t1922?35+m1s1
ZINC001547138850
ZINC001547138852

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Available files

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