Vitas-M small molecule compound
3-{[(9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl)oxy]carbonyl}benzenesulfonate
Catalog ID
STL552646
SMILES O=C1C=CC2(C(=C1)CCC1C2(F)C(O)CC2(C1CC(C2(O)C(=O)COC(=O)c1cccc(c1)S(=O)(=O)[O-])C)C)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 C29H32FO9S MW 575.63 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H33FO9S/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38)/p-1InChIKey
TWQWRHIQRAZHPR-UHFFFAOYSA-MSynonyms
3(((9fluoro1117dihydroxy16methyl320dioxopregna14dien21yl)oxy)carbonyl)benzenesulfonate
3(2(9fluoro1117dihydroxy101316trimethyl3oxo6781112141516octahydrocyclopenta(a)phenanthren17yl)2oxoethoxy)carbonylbenzenesulfonate
5178231
InChI=1SC29H33FO9Sc11611222187181319(31)91026(182)28(2130)23(32)1427(223)29(1635)24(33)153925(34)1754620(1217)40(3637)38h4691012131621233235H78111415H213H3(H363738)p1
O=C1C=C(C@)2(C(=C1)CCC1C2(F)C(O)C(C@)2(C1CC(C2(O)C(=O)COC(=O)c1cccc(c1)S(=O)(=O)(O))C)C)C(Na+)
sodium3((2((10S13S)9fluoro1117dihydroxy101316trimethyl3oxo67891011121314151617dodecahydro3Hcyclopenta(a)phenanthren17yl)2oxoethoxy)carbonyl)benzenesulfonate
ZINC000252441394
ZINC000257157632
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