Vitas-M small molecule compound
ethyl (2Z)-2-{[(3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl]imino}-4-methyl-2,3-dihydro-1,3-thiazole-5-carboxylate
Catalog ID
STL538593
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]3CC[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 C31H48N2O5S MW 560.80 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H48N2O5S/c1-6-38-28(37)27-18(3)32-29(39-27)33-26(36)12-7-17(2)22-10-11-23-21-9-8-19-15-20(34)13-14-30(19,4)24(21)16-25(35)31(22,23)5/h17,19-25,34-35H,6-16H2,1-5H3,(H,32,33,36)/t17-,19-,20-,21+,22-,23+,24+,25+,30+,31-/m1/s1InChIKey
CWVITNZICBEWQN-IZKKDQORSA-NSynonyms
71692270
ethyl(2Z)2(((3alpha5beta12alpha)312dihydroxy24oxocholan24yl)imino)4methyl23dihydro13thiazole5carboxylate
ethyl2(((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)4methyl13thiazole5carboxylate
InChI=1SC31H48N2O5Sc163828(37)2718(3)3229(3927)3326(36)12717(2)221011232198191520(34)131430(194)24(21)1625(35)31(2223)5h1719253435H616H215H3(H323336)t17192021+2223+24+25+30+31m1s1
ZINC000072326059
ZINC72326059
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