Vitas-M small molecule compound
ethyl (2Z)-2-{[(3alpha,5beta,7beta,8xi)-3,7-dihydroxy-24-oxocholan-24-yl]imino}-4-methyl-2,3-dihydro-1,3-thiazole-5-carboxylate
Catalog ID
STL536579
SMILES CCOC(=O)c1s/c(=N\C(=O)CC[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[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 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)33-25(36)10-7-17(2)21-8-9-22-26-23(12-14-31(21,22)5)30(4)13-11-20(34)15-19(30)16-24(26)35/h17,19-24,26,34-35H,6-16H2,1-5H3,(H,32,33,36)/t17-,19+,20-,21-,22+,23+,24+,26+,30+,31-/m1/s1InChIKey
OBVNKCHCWDOPLW-KVTXHIIFSA-NSynonyms
52994368
ethyl(2Z)2(((3alpha5beta7beta8xi)37dihydroxy24oxocholan24yl)imino)4methyl23dihydro13thiazole5carboxylate
ethyl2(((4~(R))4((3~(R)5~(S)7~(S)8~(R)9~(S)10~(S)13~(R)14~(S)17~(R))37dihydroxy1013dimethyl23456789111214151617tetradecahydro1~(H)cyclopenta(a)phenanthren17yl)pentanoyl)amino)4methyl13thiazole5carboxylate
InChI=1SC31H48N2O5Sc163828(37)2718(3)3229(3927)3325(36)10717(2)2189222623(121431(2122)5)30(4)131120(34)1519(30)1624(26)35h171924263435H616H215H3(H323336)t1719+202122+23+24+26+30+31m1s1
ZINC000070666145
ZINC70666145
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