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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-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-beta-alaninamide

Catalog ID
STL552147
SMILES COc1cc(OC)c(c2c1C(=O)[C@]1(O2)[C@H](C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)NCCC(=O)NCc1cc(=O)n(c(=O)n1C)C)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 C36H37ClN4O12 MW 753.16 g/mol Purity >90% as per NMR
InChI
InChI=1S/C36H37ClN4O12/c1-17-10-21(42)29(33(46)36(17)34(47)30-24(49-4)14-25(50-5)31(37)32(30)53-36)20(18-6-7-22-23(11-18)52-16-51-22)13-27(44)38-9-8-26(43)39-15-19-12-28(45)41(3)35(48)40(19)2/h6-7,11-12,14,17,20,46H,8-10,13,15-16H2,1-5H3,(H,38,44)(H,39,43
InChIKey
QQJQMNHBQJRTGY-CJRAALPLSA-N
Synonyms

135640429
3(13benzodioxol5yl)3((2~(S)4~(R))7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)~(N)(3((13dimethyl26dioxopyrimidin4yl)methylamino)3oxopropyl)propanamide
COc1cc(OC)c(c2c1C(=O)(C@)1(O2)(C@H)(C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)NCCC(=O)NCc1cc(=O)n(c(=O)n1C)C)Cl
InChI=1SC36H37ClN4O12c1171021(42)29(33(46)36(17)34(47)3024(494)1425(505)31(37)32(30)5336)20(18672223(1118)52165122)1327(44)389826(43)3915191228(45)41(3)35(48)40(19)2h67111214172046H810131516H215H3(H3844)(H3943)t1720?36+m1s1
N~3~(3(13benzodioxol5yl)3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)propanoyl)N((13dimethyl26dioxo1236tetrahydropyrimidin4yl)methyl)betaalaninamide
ROPYRIMIDIN4YL)METHYL)BETAALANINAMIDE
ZINC001547139470
ZINC001547139471

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Available files

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