Analyte Name

rapamycin derivative 1

Molecular Formula

C79 H109 N3 O19

Molecular Weight

1404.719

Accurate Mass

1403.766

SMILES

CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1OC(=O)CCOCCOCCOCCNC(=O)CCC(=O)N5Cc6ccccc6C#Cc7ccccc57

InChI

InChI=1S/C79H109N3O19/c1-51-20-12-11-13-21-52(2)67(93-8)48-62-31-27-57(7)79(92,101-62)76(89)77(90)81-37-19-18-26-64(81)78(91)100-68(49-65(83)53(3)45-56(6)74(88)75(95-10)73(87)55(5)44-51)54(4)46-58-28-32-66(69(47-58)94-9)99-72(86)35-38-96-40-42-98-43-41-97-39-36-80-70(84)33-34-71(85)82-50-61-24-15-14-22-59(61)29-30-60-23-16-17-25-63(60)82/h11-17,20-25,45,51,53-55,57-58,62,64,66-69,74-75,88,92H,18-19,26-28,31-44,46-50H2,1-10H3,(H,80,84)/b13-11+,20-12+,52-21+,56-45+/t51-,53?,54-,55-,57-,58+,62+,64+,66-,67+,68+,69-,74-,75+,79-/m1/s1

IUPAC

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

Country of Origin

CANADA

Product Format

Neat