Clearsynth

Tacrolimus impurity-1





Chemical Information

Chemical Name : Tacrolimus impurity-1
Category : Impurities
Therapeutic : Immunosuppressants


Additional Information

Canonical SMILES : CC1CC(C2C(CC(C(O2)(C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC
Isomeric SMILES : C[C@@H]1C[C@@H]([C@@H]2[C@@H](C[C@H]([C@@](O2)(C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@H](C4)OC)O)/C)O)C)OC)OC
InChI : InChI=1S/C43H69NO11/c1-10-13-31-19-25(2)18-26(3)20-37(52-8)40-38(53-9)22-28(5)43(50,55-40)42(49)44-17-12-11-14-32(44)41(48)54-39(29(6)34(46)24-35(31)47)27(4)21-30-15-16-33(45)36(23-30)51-7/h10,19,21,26,28-34,36-40,45-46,50H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36-,37-,38+,39+,40+,43+/m0/s1
InchIKey : RJOVJTTUBQJLEI-SZUBLZBRSA-N
IUPAC Name : (1R,8S,11S,12R,13S,16R,17E,20S,22S,23R,24R,26R)-1,13-dihydroxy-11-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-16-prop-2-enyl-10,27-dioxa-3-azatricyclo[21.3.1.03,8]heptacos-17-ene-2,9,15-trione
Exact Mass : 775.48706202