Vitas-M small molecule compound
N~3~-{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}-N-pyridin-2-yl-beta-alaninamide
Catalog ID
STL551779
SMILES CSc1ccc(cc1)C(C1=C(O)[C@]2([C@@H](CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)CC(=O)NCCC(=O)Nc1ccccn1
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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 C34H34ClN3O8S MW 680.18 g/mol Purity >90% as per NMR
InChI
InChI=1S/C34H34ClN3O8S/c1-18-15-22(39)28(32(42)34(18)33(43)29-23(44-2)17-24(45-3)30(35)31(29)46-34)21(19-8-10-20(47-4)11-9-19)16-27(41)37-14-12-26(40)38-25-7-5-6-13-36-25/h5-11,13,17-18,21,42H,12,14-16H2,1-4H3,(H,37,41)(H,36,38,40)/t18-,21?,34+/m1/s1InChIKey
ZSMJPUSGRLEVMD-SYOYXJMJSA-NSynonyms
135640124
3((1S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(benzofuran21cyclohex(2)en)3yl)3(4(methylthio)phenyl)N(3oxo3(pyridin2ylamino)propyl)propanamide
3((2~(S)4~(R))7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)3(4methylsulfanylphenyl)~(N)(3oxo3(pyridin2ylamino)propyl)propanamide
CSc1ccc(cc1)C(C1=C(O)(C@)2((C@@H)(CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)CC(=O)NCCC(=O)Nc1ccccn1
InChI=1SC34H34ClN3O8Sc1181522(39)28(32(42)34(18)33(43)2923(442)1724(453)30(35)31(29)4634)21(1981020(474)11919)1627(41)37141226(40)3825756133625h5111317182142H121416H214H3(H3741)(H363840)t1821?34+m1s1
N~3~(3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)3(4(methylsulfanyl)phenyl)propanoyl)Npyridin2ylbetaalaninamide
N3(3((2S6R)7CHLORO2HYDROXY46DIMETHOXY6METHYL34DIOXO3HSPIRO(1BENZOFURAN21CYCLOHEX(2)EN)3YL)3(4(METHYLSULFANYL)PHENYL)PROPANOYL)NPYRIDIN2YLBETAALANINAMIDE
ZINC001547139758
ZINC001547139759
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