Vitas-M small molecule compound
3-(1,3-benzodioxol-5-yl)-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]-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)propanamide
Catalog ID
STL552391
SMILES COc1cc(OC)c(c2c1C(=O)[C@]1(O2)[C@H](C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)NCCSCc1[nH]cnc1C)Cl
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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 C33H34ClN3O9S MW 684.17 g/mol Purity >90% as per NMR
InChI
InChI=1S/C33H34ClN3O9S/c1-16-9-21(38)27(31(40)33(16)32(41)28-24(42-3)12-25(43-4)29(34)30(28)46-33)19(18-5-6-22-23(10-18)45-15-44-22)11-26(39)35-7-8-47-13-20-17(2)36-14-37-20/h5-6,10,12,14,16,19,40H,7-9,11,13,15H2,1-4H3,(H,35,39)(H,36,37)/t16-,19?,33+/m1/sInChIKey
WPQGUPREPDKMBP-ZUOLDZMWSA-NSynonyms
135640634
3(13benzodioxol5yl)3((2~(S)4~(R))7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)~(N)(2((5methyl1~(H)imidazol4yl)methylsulfanyl)ethyl)propanamide
3(13BENZODIOXOL5YL)3((2S6R)7CHLORO2HYDROXY46DIMETHOXY6METHYL34DIOXO3HSPIRO(1BENZOFURAN21CYCLOHEX(2)EN)3YL)N(2(((4METHYL1HIMIDAZOL5YL)METHYL)SULFANYL)ETHYL)PRO
3(13benzodioxol5yl)3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)N(2(((4methyl1Himidazol5yl)methyl)sulfanyl)ethyl)propanamide
3(benzo(d)(13)dioxol5yl)3((1S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(benzofuran21cyclohex(2)en)3yl)N(2(((5methyl1Himidazol4yl)methyl)thio)ethyl)propanamide
COc1cc(OC)c(c2c1C(=O)(C@)1(O2)(C@H)(C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)NCCSCc1nc(nH)c1C)Cl
InChI=1SC33H34ClN3O9Sc116921(38)27(31(40)33(16)32(41)2824(423)1225(434)29(34)30(28)4633)19(18562223(1018)45154422)1126(39)357847132017(2)36143720h56101214161940H79111315H214H3(H3539)(H3637)t1619?33+m1s1
ZINC001547138939
ZINC001547138942
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