Vitas-M small molecule compound
(2S,12Z,14E,16S,17S,18R,19S,20S,21S,22R,23S,24E)-8-[(4-fluorophenyl)amino]-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
Catalog ID
STL558168
SMILES CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)Nc1ccc(cc1)F
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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 C43H49FN2O12 MW 804.87 g/mol Purity >90% as per NMR
InChI
InChI=1S/C43H49FN2O12/c1-19-11-10-12-20(2)42(54)46-33-32(45-27-15-13-26(44)14-16-27)37(51)29-30(38(33)52)36(50)24(6)40-31(29)41(53)43(8,58-40)56-18-17-28(55-9)21(3)39(57-25(7)47)23(5)35(49)22(4)34(19)48/h10-19,21-23,28,34-35,39,45,48-50H,1-9H3,(H,46,54)/bInChIKey
WMKLFPXUNOJLQJ-BQRBMFCOSA-NSynonyms
((7~(S)9~(E)11~(S)12~(R)13~(S)14~(S)15~(S)16~(R)17~(S)18~(S)19~(E)21~(Z))26(4fluoroanilino)21517trihydroxy11methoxy371214161822heptamethyl6232729tetraoxo830dioxa24azatetracyclo(23311^(47)0^(528))triaconta1(28)249192125heptaen13yl)acetate
(2S12Z14E16S17S18R19S20S21S22R23S24E)8((4fluorophenyl)amino)51719trihydroxy23methoxy241216182022heptamethyl16911tetraoxo1269tetrahydro27(epoxypentadeca(11113)trienoimino)naphtho(21b)furan21ylacetate
16404564
CO(C@H)1C=CO(C@@)2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)O)NC(=O)C(=CC=C(C@@H)((C@@H)((C@H)((C@@H)((C@@H)((C@@H)((C@@H)1C)OC(=O)C)C)O)C)O)C)C)Nc1ccc(cc1)F
InChI=1SC43H49FN2O12c11911101220(2)42(54)463332(4527151326(44)141627)37(51)2930(38(33)52)36(50)24(6)4031(29)41(53)43(85840)56181728(559)21(3)39(5725(7)47)23(5)35(49)22(4)34(19)48h1019212328343539454850H19H3(H4654)b1110+1817+2012t1921+22+2328343539+43
MFCD05726346
ZINC000254550925
ZINC245226429
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