Vitas-M small molecule compound
(2S,12Z,14E,16S,17S,18R,19S,20S,21S,22R,23S,24E)-8-[(2-ethylphenyl)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
STL558156
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)Nc1ccccc1CC
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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 C45H54N2O12 MW 814.93 g/mol Purity >90% as per NMR
InChI
InChI=1S/C45H54N2O12/c1-11-28-17-12-13-18-29(28)46-34-35-40(53)32-31(39(34)52)33-42(26(7)38(32)51)59-45(9,43(33)54)57-20-19-30(56-10)23(4)41(58-27(8)48)25(6)37(50)24(5)36(49)21(2)15-14-16-22(3)44(55)47-35/h12-21,23-25,30,36-37,41,46,49-51H,11H2,1-10H3,(H,InChIKey
HJXLYWPYPALBPQ-UBCMHRQKSA-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(2ethylanilino)21517trihydroxy11methoxy371214161822heptamethyl6232729tetraoxo830dioxa24azatetracyclo(23311^(47)0^(528))triaconta1(28)249192125heptaen13yl)acetate
(2S12Z14E16S17S18R19S20S21S22R23S24E)8((2ethylphenyl)amino)51719trihydroxy23methoxy241216182022heptamethyl16911tetraoxo1269tetrahydro27(epoxypentadeca(11113)trienoimino)naphtho(21b)furan21ylacetate
16404252
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)Nc1ccccc1CC
InChI=1SC45H54N2O12c111281712131829(28)46343540(53)3231(39(34)52)3342(26(7)38(32)51)5945(943(33)54)57201930(5610)23(4)41(5827(8)48)25(6)37(50)24(5)36(49)21(2)15141622(3)44(55)4735h1221232530363741464951H11H2110H3(H4755)b1514+2019+2216t2123+24+2530363
MFCD04077820
ZINC000254761761
ZINC245226086
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