Vitas-M small molecule compound
N-[(5-bromo-4H-1,2,4-triazol-3-yl)methyl]-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-(3,4,5-trimethoxyphenyl)propanamide
Catalog ID
STL561723
SMILES COc1cc(cc(c1OC)OC)C(C1=C(O)[C@]2([C@@H](CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)CC(=O)NCc1nnc([nH]1)Br
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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 C31H32BrClN4O10 MW 735.97 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H32BrClN4O10/c1-13-7-16(38)23(28(40)31(13)29(41)24-17(42-2)11-18(43-3)25(33)27(24)47-31)15(10-22(39)34-12-21-35-30(32)37-36-21)14-8-19(44-4)26(46-6)20(9-14)45-5/h8-9,11,13,15,40H,7,10,12H2,1-6H3,(H,34,39)(H,35,36,37)/t13-,15?,31+/m1/s1InChIKey
BCCXXLPLBPTVBF-UYXVAUDESA-NSynonyms
145705079
COc1cc(cc(c1OC)OC)C(C1=C(O)(C@)2((C@@H)(CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)CC(=O)NCc1(nH)nc(n1)Br
InChI=1SC31H32BrClN4O10c113716(38)23(28(40)31(13)29(41)2417(422)1118(433)25(33)27(24)4731)15(1022(39)3412213530(32)373621)14819(444)26(466)20(914)455h8911131540H71012H216H3(H3439)(H353637)t1315?31+m1s1
MFCD32650788
N((3bromo1H124triazol5yl)methyl)3((1S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(benzofuran21cyclohex(2)en)3yl)3(345trimethoxyphenyl)propanamide
N((3bromo1H124triazol5yl)methyl)3((2S4R)7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)3(345trimethoxyphenyl)propanamide
N((5bromo4H124triazol3yl)methyl)3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)3(345trimethoxyphenyl)propanamide
ZINC001848442575
ZINC001848442576
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