Vitas-M small molecule compound
ethyl [(2E)-2-{[(3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl]imino}-2,3-dihydro-1,3-thiazol-4-yl]acetate
Catalog ID
STL538680
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]3CC[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 C31H48N2O5S MW 560.80 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H48N2O5S/c1-5-38-28(37)15-20-17-39-29(32-20)33-27(36)11-6-18(2)23-9-10-24-22-8-7-19-14-21(34)12-13-30(19,3)25(22)16-26(35)31(23,24)4/h17-19,21-26,34-35H,5-16H2,1-4H3,(H,32,33,36)/t18-,19-,21-,22+,23-,24+,25+,26+,30+,31-/m1/s1InChIKey
WBTLPPUSNCDUMK-RGQBGPPUSA-NSynonyms
71691930
ethyl((2E)2(((3alpha5beta12alpha)312dihydroxy24oxocholan24yl)imino)23dihydro13thiazol4yl)acetate
ethyl2(2(((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)13thiazol4yl)acetate
InChI=1SC31H48N2O5Sc153828(37)1520173929(3220)3327(36)11618(2)23910242287191421(34)121330(193)25(22)1626(35)31(2324)4h171921263435H516H214H3(H323336)t18192122+2324+25+26+30+31m1s1
ZINC000072325234
ZINC72325234
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