Vitas-M small molecule compound
ethyl [(2E)-2-{[(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]imino}-2,3-dihydro-1,3-thiazol-4-yl]acetate
Catalog ID
STL538547
SMILES CCOC(=O)Cc1cs/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]1
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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/c1-5-39-27(38)14-19-16-40-29(32-19)33-26(37)9-6-17(2)21-7-8-22-28-23(15-25(36)31(21,22)4)30(3)11-10-20(34)12-18(30)13-24(28)35/h16-18,20-25,28,34-36H,5-15H2,1-4H3,(H,32,33,37)/t17-,18+,20-,21-,22+,23+,24-,25+,28+,30+,31-/m1/s1InChIKey
ZWGRTNZKEINRID-VLALWOGNSA-NSynonyms
71692231
ethyl((2E)2(((3alpha5beta7alpha8xi12alpha)3712trihydroxy24oxocholan24yl)imino)23dihydro13thiazol4yl)acetate
ethyl2(2(((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)13thiazol4yl)acetate
InChI=1SC31H48N2O6Sc153927(38)1419164029(3219)3326(37)9617(2)2178222823(1525(36)31(2122)4)30(3)111020(34)1218(30)1324(28)35h16182025283436H515H214H3(H323337)t1718+202122+23+2425+28+30+31m1s1
ZINC000072325962
ZINC72325962
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