Vitas-M small molecule compound
(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxy-N-[(2E)-4-(pyridin-2-yl)-1,3-thiazol-2(3H)-ylidene]cholan-24-amide
Catalog ID
STL538317
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/scc([nH]1)c1ccccn1)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 C32H45N3O4S MW 567.79 g/mol Purity >90% as per NMR
InChI
InChI=1S/C32H45N3O4S/c1-18(7-10-28(39)35-30-34-25(17-40-30)24-6-4-5-13-33-24)21-8-9-22-29-23(16-27(38)32(21,22)3)31(2)12-11-20(36)14-19(31)15-26(29)37/h4-6,13,17-23,26-27,29,36-38H,7-12,14-16H2,1-3H3,(H,34,35,39)/t18-,19+,20-,21-,22+,23+,26-,27+,29+,31+,3InChIKey
KFXHEEIWVCFUES-ZIYYDGDDSA-NSynonyms
(3alpha5beta7alpha8xi12alpha)3712trihydroxyN((2E)4(pyridin2yl)13thiazol2(3H)ylidene)cholan24amide
(4~(R))~(N)(4pyridin2yl13thiazol2yl)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
71692100
InChI=1SC32H45N3O4Sc118(71028(39)35303425(174030)24645133324)2189222923(1627(38)32(2122)3)31(2)121120(36)1419(31)1526(29)37h461317232627293638H7121416H213H3(H343539)t1819+202122+23+2627+29+31+32m1s1
ZINC000072325660
ZINC72325660
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