Vitas-M small molecule compound
(3alpha,5beta,7beta,8xi)-3,7-dihydroxy-N-[(2Z)-5-(tetrahydrofuran-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]cholan-24-amide
Catalog ID
STL536352
SMILES O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)/N=c\1/[nH]nc(s1)C1CCCO1)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 C30H47N3O4S MW 545.79 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H47N3O4S/c1-17(6-9-25(36)31-28-33-32-27(38-28)24-5-4-14-37-24)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-23(26)35/h17-24,26,34-35H,4-16H2,1-3H3,(H,31,33,36)/t17-,18+,19-,20-,21+,22+,23+,24?,26+,29+,30-/m1/s1InChIKey
PHTULXWCSORHBM-MQTPBPASSA-NSynonyms
(3alpha5beta7beta8xi)37dihydroxyN((2Z)5(tetrahydrofuran2yl)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(oxolan2yl)134thiadiazol2yl)pentanamide
52994418
InChI=1SC30H47N3O4Sc117(6925(36)3128333227(3828)2454143724)2078212622(111330(2021)3)29(2)121019(34)1518(29)1623(26)35h1724263435H416H213H3(H313336)t1718+192021+22+23+24?26+29+30m1s1
ZINC000070666161
ZINC000070666162
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