Analyte Name

rapamycin derivative 2

Molecular Formula

C87 H122 N6 O21 S

Molecular Weight

1619.992

Accurate Mass

1618.838

SMILES

CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2C\C(=N\NC(=O)CCN3C(=O)CC(SCCOCCOCCOCCOCCNC(=O)CCC(=O)N4Cc5ccccc5C#Cc6ccccc46)C3=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]7CC[C@@H](C)[C@@](O)(O7)C(=O)C(=O)N8CCCC[C@H]8C(=O)O2)OC)CC[C@H]1O

InChI

InChI=1S/C87H122N6O21S/c1-56-20-12-11-13-21-57(2)72(106-8)52-67-31-27-62(7)87(105,114-67)83(101)85(103)91-37-19-18-26-70(91)86(104)113-73(59(4)50-63-28-32-71(94)74(51-63)107-9)53-68(58(3)49-61(6)81(100)82(108-10)80(99)60(5)48-56)89-90-77(96)35-38-92-79(98)54-75(84(92)102)115-47-46-112-45-44-111-43-42-110-41-40-109-39-36-88-76(95)33-34-78(97)93-55-66-24-15-14-22-64(66)29-30-65-23-16-17-25-69(65)93/h11-17,20-25,49,56,58-60,62-63,67,70-75,81-82,94,100,105H,18-19,26-28,31-48,50-55H2,1-10H3,(H,88,95)(H,90,96)/b13-11+,20-12+,57-21+,61-49+,89-68-/t56-,58-,59-,60-,62-,63+,67+,70+,71-,72+,73+,74-,75?,81?,82+,87-/m1/s1

IUPAC

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[1-[3-[(2Z)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide

Country of Origin

CANADA

Product Format

Neat