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-1,3-thiazol-2-yl-beta-alaninamide
Catalog ID
STL551781
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)Nc1nccs1
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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 C32H32ClN3O8S2 MW 686.21 g/mol Purity >90% as per NMR
InChI
InChI=1S/C32H32ClN3O8S2/c1-16-13-20(37)25(29(40)32(16)30(41)26-21(42-2)15-22(43-3)27(33)28(26)44-32)19(17-5-7-18(45-4)8-6-17)14-24(39)34-10-9-23(38)36-31-35-11-12-46-31/h5-8,11-12,15-16,19,40H,9-10,13-14H2,1-4H3,(H,34,39)(H,35,36,38)/t16-,19?,32+/m1/s1InChIKey
FEIXTVMWQBSLHX-UBOAEFFUSA-NSynonyms
135640126
3((1S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(benzofuran21cyclohex(2)en)3yl)3(4(methylthio)phenyl)N(3oxo3(thiazol2ylamino)propyl)propanamide
3((2~(S)4~(R))7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)3(4methylsulfanylphenyl)~(N)(3oxo3(13thiazol2ylamino)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)Nc1nccs1
InChI=1SC32H32ClN3O8S2c1161320(37)25(29(40)32(16)30(41)2621(422)1522(433)27(33)28(26)4432)19(175718(454)8617)1424(39)3410923(38)36313511124631h58111215161940H9101314H214H3(H3439)(H353638)t1619?32+m1s1
N~3~(3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)3(4(methylsulfanyl)phenyl)propanoyl)N13thiazol2ylbetaalaninamide
N3(3((2S6R)7CHLORO2HYDROXY46DIMETHOXY6METHYL34DIOXO3HSPIRO(1BENZOFURAN21CYCLOHEX(2)EN)3YL)3(4(METHYLSULFANYL)PHENYL)PROPANOYL)N13THIAZOL2YLBETAALANINAMIDE
ZINC001547138279
ZINC001547138280
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