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-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]ethyl}propanamide
Catalog ID
STL551629
SMILES COc1cc(OC)c(c2c1C(=O)[C@]1(O2)[C@H](C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)NCCn1c(CO)nc2c1cccc2)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 C36H34ClN3O10 MW 704.13 g/mol Purity >90% as per NMR
InChI
InChI=1S/C36H34ClN3O10/c1-18-12-23(42)30(34(44)36(18)35(45)31-26(46-2)15-27(47-3)32(37)33(31)50-36)20(19-8-9-24-25(13-19)49-17-48-24)14-29(43)38-10-11-40-22-7-5-4-6-21(22)39-28(40)16-41/h4-9,13,15,18,20,41,44H,10-12,14,16-17H2,1-3H3,(H,38,43)/t18-,20?,36+InChIKey
QFJZYXSQGSMUCW-NZTYGRRNSA-NSynonyms
135639995
3(13benzodioxol5yl)3((2~(S)4~(R))7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)~(N)(2(2(hydroxymethyl)benzimidazol1yl)ethyl)propanamide
3(13BENZODIOXOL5YL)3((2S6R)7CHLORO2HYDROXY46DIMETHOXY6METHYL34DIOXO3HSPIRO(1BENZOFURAN21CYCLOHEX(2)EN)3YL)N(2(2(HYDROXYMETHYL)1HBENZIMIDAZOL1YL)ETHYL)PROPANAM
3(13benzodioxol5yl)3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)N(2(2(hydroxymethyl)1Hbenzimidazol1yl)ethyl)propanamide
3(benzo(d)(13)dioxol5yl)3((1S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(benzofuran21cyclohex(2)en)3yl)N(2(2(hydroxymethyl)1Hbenzo(d)imidazol1yl)ethyl)propanamide
COc1cc(OC)c(c2c1C(=O)(C@)1(O2)(C@H)(C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)NCCn1c(CO)nc2c1cccc2)Cl
InChI=1SC36H34ClN3O10c1181223(42)30(34(44)36(18)35(45)3126(462)1527(473)32(37)33(31)5036)20(19892425(1319)49174824)1429(43)3810114022754621(22)3928(40)1641h49131518204144H1012141617H213H3(H3843)t1820?36+m1s1
ZINC001547208801
ZINC001547208802
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