Vitas-M small molecule compound
methyl (2E)-2-{[(3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl]imino}-5-(propan-2-yl)-2,3-dihydro-1,3-thiazole-4-carboxylate
Catalog ID
STL538261
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]3CC[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 C32H50N2O5S MW 574.83 g/mol Purity >90% as per NMR
InChI
InChI=1S/C32H50N2O5S/c1-17(2)28-27(29(38)39-6)34-30(40-28)33-26(37)12-7-18(3)22-10-11-23-21-9-8-19-15-20(35)13-14-31(19,4)24(21)16-25(36)32(22,23)5/h17-25,35-36H,7-16H2,1-6H3,(H,33,34,37)/t18-,19-,20-,21+,22-,23+,24+,25+,31+,32-/m1/s1InChIKey
CDGVAEWSECUOJI-ONVXSZQMSA-NSynonyms
71691985
InChI=1SC32H50N2O5Sc117(2)2827(29(38)396)3430(4028)3326(37)12718(3)221011232198191520(35)131431(194)24(21)1625(36)32(2223)5h17253536H716H216H3(H333437)t18192021+2223+24+25+31+32m1s1
methyl(2E)2(((3alpha5beta12alpha)312dihydroxy24oxocholan24yl)imino)5(propan2yl)23dihydro13thiazole4carboxylate
methyl2(((4~(R))4((3~(R)5~(R)8~(R)9~(S)10~(S)12~(S)13~(R)14~(S)17~(R))312dihydroxy1013dimethyl23456789111214151617tetradecahydro1~(H)cyclopenta(a)phenanthren17yl)pentanoyl)amino)5propan2yl13thiazole4carboxylate
ZINC000072325368
ZINC72325368
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