Vitas-M small molecule compound
ethyl (2Z)-4-methyl-2-{[(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]imino}-2,3-dihydro-1,3-thiazole-5-carboxylate
Catalog ID
STL538256
SMILES CCOC(=O)c1s/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)/[nH]c1C
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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 C31H48N2O6S MW 576.80 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H48N2O6S/c1-6-39-28(38)27-17(3)32-29(40-27)33-25(37)10-7-16(2)20-8-9-21-26-22(15-24(36)31(20,21)5)30(4)12-11-19(34)13-18(30)14-23(26)35/h16,18-24,26,34-36H,6-15H2,1-5H3,(H,32,33,37)/t16-,18+,19-,20-,21+,22+,23-,24+,26+,30+,31-/m1/s1InChIKey
IWZLTRMMIRXTPE-OONSKFEJSA-NSynonyms
71692353
ethyl(2Z)4methyl2(((3alpha5beta7alpha8xi12alpha)3712trihydroxy24oxocholan24yl)imino)23dihydro13thiazole5carboxylate
ethyl4methyl2(((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)13thiazole5carboxylate
InChI=1SC31H48N2O6Sc163928(38)2717(3)3229(4027)3325(37)10716(2)2089212622(1524(36)31(2021)5)30(4)121119(34)1318(30)1423(26)35h161824263436H615H215H3(H323337)t1618+192021+22+2324+26+30+31m1s1
ZINC000072326237
ZINC72326237
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