Vitas-M small molecule compound
(3alpha,5beta,7beta,8xi)-3,7-dihydroxy-N-[(2Z)-5-(methoxymethyl)-1,3,4-thiadiazol-2(3H)-ylidene]cholan-24-amide
Catalog ID
STL536457
SMILES COCc1n[nH]/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)/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 C28H45N3O4S MW 519.75 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H45N3O4S/c1-16(5-8-23(34)29-26-31-30-24(36-26)15-35-4)19-6-7-20-25-21(10-12-28(19,20)3)27(2)11-9-18(32)13-17(27)14-22(25)33/h16-22,25,32-33H,5-15H2,1-4H3,(H,29,31,34)/t16-,17+,18-,19-,20+,21+,22+,25+,27+,28-/m1/s1InChIKey
JMORSJRRLPDATA-FVMWLULASA-NSynonyms
(3alpha5beta7beta8xi)37dihydroxyN((2Z)5(methoxymethyl)134thiadiazol2(3H)ylidene)cholan24amide
(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)~(N)(5(methoxymethyl)134thiadiazol2yl)pentanamide
52994379
InChI=1SC28H45N3O4Sc116(5823(34)2926313024(3626)15354)1967202521(101228(1920)3)27(2)11918(32)1317(27)1422(25)33h1622253233H515H214H3(H293134)t1617+181920+21+22+25+27+28m1s1
ZINC000070666149
ZINC70666149
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