Vitas-M small molecule compound
methyl (2E)-5-(propan-2-yl)-2-{[(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]imino}-2,3-dihydro-1,3-thiazole-4-carboxylate
Catalog ID
STL538475
SMILES COC(=O)c1[nH]/c(=N\C(=O)CC[C@H]([C@H]2CC[C@@H]3[C@]2(C)[C@@H](O)C[C@H]2[C@H]3[C@H](O)C[C@H]3[C@]2(C)CC[C@H](C3)O)C)/sc1C(C)C
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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 C32H50N2O6S MW 590.82 g/mol Purity >90% as per NMR
InChI
InChI=1S/C32H50N2O6S/c1-16(2)28-27(29(39)40-6)34-30(41-28)33-25(38)10-7-17(3)20-8-9-21-26-22(15-24(37)32(20,21)5)31(4)12-11-19(35)13-18(31)14-23(26)36/h16-24,26,35-37H,7-15H2,1-6H3,(H,33,34,38)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,31+,32-/m1/s1InChIKey
MILCWOSHTYXBCA-LHIXZBBYSA-NSynonyms
71692032
InChI=1SC32H50N2O6Sc116(2)2827(29(39)406)3430(4128)3325(38)10717(3)2089212622(1524(37)32(2021)5)31(4)121119(35)1318(31)1423(26)36h1624263537H715H216H3(H333438)t1718+192021+22+2324+26+31+32m1s1
methyl(2E)5(propan2yl)2(((3alpha5beta7alpha8xi12alpha)3712trihydroxy24oxocholan24yl)imino)23dihydro13thiazole4carboxylate
methyl5propan2yl2(((4~(R))4((3~(R)5~(S)7~(R)8~(R)9~(S)10~(S)12~(S)13~(R)14~(S)17~(R))3712trihydroxy1013dimethyl23456789111214151617tetradecahydro1~(H)cyclopenta(a)phenanthren17yl)pentanoyl)amino)13thiazole4carboxylate
ZINC000072325476
ZINC72325476
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