Analyte Name

42-Deoxy-42-oxorapamycin

CAS Number

136293-03-3

Molecular Formula

C51H77NO13

Molecular Weight

912.17

Accurate Mass

911.54

SMILES

[H][C@@]1(N(CCCC1)C(C([C@]2([C@@H](CC[C@@](C[C@@H](/C(C)=C/C=C/C=C/[C@H](C[C@H](C3=O)C)C)OC)(O2)[H])C)O)=O)=O)C(O[C@@](CC([C@@H](/C=C(C)/[C@H]([C@H]3OC)O)C)=O)([C@H](C)CC4(C[C@H](C(CC4)=O)OC)[H])[H])=O

InChI

InChI=1S/C51H77NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-39,42-44,46-47,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37?,38+,39+,42+,43+,44-,46-,47+,51-/m1/s1

IUPAC

(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-Dihydroxy-10,21-dimethoxy-3-((2R)-1-((3R)-3-methoxy-4-oxocyclohexyl)propan-2-yl)-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1]oxa[4]azacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentaone

Country of Origin

CANADA

Product Format

Neat