Vitas-M small molecule compound
4-{[(4-{[(8xi,9xi,14xi,17alpha)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoyl)amino]methyl}benzoic acid
Catalog ID
STL526498
SMILES O=C(NCc1ccc(cc1)C(=O)O)CCC(=O)OCC(=O)[C@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)C=C[C@]12C
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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 C33H39NO9 MW 593.67 g/mol Purity >90% as per NMR
InChI
InChI=1S/C33H39NO9/c1-31-13-11-22(35)15-21(31)7-8-23-24-12-14-33(42,32(24,2)16-25(36)29(23)31)26(37)18-43-28(39)10-9-27(38)34-17-19-3-5-20(6-4-19)30(40)41/h3-6,11,13,15,23-25,29,36,42H,7-10,12,14,16-18H2,1-2H3,(H,34,38)(H,40,41)/t23?,24?,25?,29?,31-,32-,3InChIKey
YJMJOHNBMDLHMO-QJXRQMCISA-NSynonyms
4(((4(((8xi9xi14xi17alpha)1117dihydroxy320dioxopregna14dien21yl)oxy)4oxobutanoyl)amino)methyl)benzoicacid
4(((4(2((10~(R)13~(S)17~(S))1117dihydroxy1013dimethyl3oxo7891112141516octahydro6~(H)cyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanoyl)amino)methyl)benzoicacid
4((4(2((8S9S10R11S13S14S17R)1117dihydroxy1013dimethyl3oxo67891011121314151617dodecahydro3Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanamido)methyl)benzoicacid
44662395
InChI=1SC33H39NO9c131131122(35)1521(31)782324121433(4232(242)1625(36)29(23)31)26(37)184328(39)10927(38)3417193520(6419)30(40)41h361113152325293642H71012141618H212H3(H3438)(H4041)t23?24?25?29?313233+m0s1
MFCD02926148
O=C(NCc1ccc(cc1)C(=O)O)CCC(=O)OCC(=O)(C@@)1(O)CC(C@@H)2(C@)1(C)C(C@H)(O)(C@H)1(C@H)2CCC2=CC(=O)C=C(C@)12C
ZINC000253506822
ZINC000253506832
Check stock
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Check stock on Vitas-MAvailable files
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