Analyte Name

seco-Temsirolimus

CAS Number

1062122-60-4

Molecular Formula

C56 H87 N O16

Molecular Weight

1030.287

Accurate Mass

1029.602

SMILES

CO[C@@H](C[C@@H]1CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N2CCCC[C@H]2C(=O)O)\C(=C\C=C\C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)\C(=C\[C@@H](C)C(=O)\C=C\[C@H](C)C[C@@H]3CC[C@@H](OC(=O)C(C)(CO)CO)[C@@H](C3)OC)\C)\C

InChI

InChI=1S/C56H87NO16/c1-34(17-13-12-14-18-36(3)46(69-9)31-42-23-21-40(7)56(68,73-42)51(63)52(64)57-26-16-15-19-43(57)53(65)66)27-38(5)48(61)50(71-11)49(62)39(6)29-37(4)44(60)24-20-35(2)28-41-22-25-45(47(30-41)70-10)72-54(67)55(8,32-58)33-59/h12-14,17-18,20,24,29,34-35,37-38,40-43,45-47,49-50,58-59,62,68H,15-16,19,21-23,25-28,30-33H2,1-11H3,(H,65,66)/b14-12+,17-13+,24-20+,36-18+,39-29+/t34-,35+,37-,38-,40-,41+,42+,43+,45-,46+,47-,49-,50+,56-/m1/s1

IUPAC

(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15,19-pentaenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid

Country of Origin

CANADA

Product Format

Neat