Vitas-M small molecule compound
(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxy-N-[(2Z)-5-(methoxymethyl)-1,3,4-thiadiazol-2(3H)-ylidene]cholan-24-amide
Catalog ID
STL538612
SMILES COCc1n[nH]/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)/s1
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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 C28H45N3O5S MW 535.75 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H45N3O5S/c1-15(5-8-23(35)29-26-31-30-24(37-26)14-36-4)18-6-7-19-25-20(13-22(34)28(18,19)3)27(2)10-9-17(32)11-16(27)12-21(25)33/h15-22,25,32-34H,5-14H2,1-4H3,(H,29,31,35)/t15-,16+,17-,18-,19+,20+,21-,22+,25+,27+,28-/m1/s1InChIKey
VHKMUFZVPDQMOO-JWLRDPACSA-NSynonyms
(3alpha5beta7alpha8xi12alpha)3712trihydroxyN((2Z)5(methoxymethyl)134thiadiazol2(3H)ylidene)cholan24amide
(4~(R))~(N)(5(methoxymethyl)134thiadiazol2yl)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
71692175
InChI=1SC28H45N3O5Sc115(5823(35)2926313024(3726)14364)1867192520(1322(34)28(1819)3)27(2)10917(32)1116(27)1221(25)33h1522253234H514H214H3(H293135)t1516+171819+20+2122+25+27+28m1s1
ZINC000072325842
ZINC72325842
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