Vitas-M small molecule compound
(3alpha,5beta,7alpha,8xi,12alpha)-N-[(2E)-1,3-benzothiazol-2(3H)-ylidene]-3,7,12-trihydroxycholan-24-amide
Catalog ID
STL538275
SMILES O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)/N=c\1/sc2c([nH]1)cccc2)C)C)O)C
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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 C31H44N2O4S MW 540.77 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H44N2O4S/c1-17(8-11-27(37)33-29-32-23-6-4-5-7-25(23)38-29)20-9-10-21-28-22(16-26(36)31(20,21)3)30(2)13-12-19(34)14-18(30)15-24(28)35/h4-7,17-22,24,26,28,34-36H,8-16H2,1-3H3,(H,32,33,37)/t17-,18+,19-,20-,21+,22+,24-,26+,28+,30+,31-/m1/s1InChIKey
ARTCGJNYOYEOLD-NJULOIRLSA-NSynonyms
(3alpha5beta7alpha8xi12alpha)N((2E)13benzothiazol2(3H)ylidene)3712trihydroxycholan24amide
(4~(R))~(N)(13benzothiazol2yl)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)pentanamide
71691976
InChI=1SC31H44N2O4Sc117(81127(37)33293223645725(23)3829)20910212822(1626(36)31(2021)3)30(2)131219(34)1418(30)1524(28)35h4717222426283436H816H213H3(H323337)t1718+192021+22+2426+28+30+31m1s1
ZINC000072325341
ZINC72325341
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