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N~3~-{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]propanoyl}-N-1,3-benzothiazol-2-yl-beta-alaninamide

Catalog ID
STL551938
SMILES COc1cc(OC)c(c2c1C(=O)[C@]1(O2)[C@H](C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)NCCC(=O)Nc1nc2c(s1)cccc2)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 C36H32ClN3O10S MW 734.18 g/mol Purity >90% as per NMR
InChI
InChI=1S/C36H32ClN3O10S/c1-17-12-21(41)29(33(44)36(17)34(45)30-24(46-2)15-25(47-3)31(37)32(30)50-36)19(18-8-9-22-23(13-18)49-16-48-22)14-28(43)38-11-10-27(42)40-35-39-20-6-4-5-7-26(20)51-35/h4-9,13,15,17,19,44H,10-12,14,16H2,1-3H3,(H,38,43)(H,39,40,42)/t1
InChIKey
RPOQPRJWDKCFSN-RKMOUVSBSA-N
Synonyms

135640258
3(13benzodioxol5yl)~(N)(3(13benzothiazol2ylamino)3oxopropyl)3((2~(S)4~(R))7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)propanamide
3(benzo(d)(13)dioxol5yl)N(3(benzo(d)thiazol2ylamino)3oxopropyl)3((1S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(benzofuran21cyclohex(2)en)3yl)propanamide
COc1cc(OC)c(c2c1C(=O)(C@)1(O2)(C@H)(C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)NCCC(=O)Nc1nc2c(s1)cccc2)Cl
InChI=1SC36H32ClN3O10Sc1171221(41)29(33(44)36(17)34(45)3024(462)1525(473)31(37)32(30)5036)19(18892223(1318)49164822)1428(43)38111027(42)40353920645726(20)5135h491315171944H10121416H213H3(H3843)(H394042)t1719?36+m1s1
N~3~(3(13benzodioxol5yl)3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)propanoyl)N13benzothiazol2ylbetaalaninamide
N3(3(13BENZODIOXOL5YL)3((2S6R)7CHLORO2HYDROXY46DIMETHOXY6METHYL34DIOXO3HSPIRO(1BENZOFURAN21CYCLOHEX(2)EN)3YL)PROPANOYL)N13BENZOTHIAZOL2YLBETAALANINAMIDE
ZINC001547208872
ZINC001547208873

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Available files

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