Analyte Name

7-([(2,2,2,-Trichloroethyl)oxy]carbonyl) Baccatin III (4S, 5S)-3-Benzoyl-2-(4-methoxyphenyl)-4-phenyl-5-oxazolidinecarboxylate

CAS Number

1033574-06-9

Molecular Formula

C58 H58 Cl3 N O17

Molecular Weight

1147.437

Accurate Mass

1145.277

SMILES

COc1ccc(cc1)C2O[C@@H]([C@@H](N2C(=O)c3ccccc3)c4ccccc4)C(=O)O[C@H]5C[C@@]6(O)[C@@H](OC(=O)c7ccccc7)[C@@H]8[C@@]9(CO[C@@H]9C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]8(C)C(=O)[C@H](OC(=O)C)C(=C5C)C6(C)C)OC(=O)C

InChI

InChI=1S/C58H58Cl3NO17/c1-31-39(75-52(68)45-43(34-17-11-8-12-18-34)62(49(66)35-19-13-9-14-20-35)50(77-45)36-23-25-38(71-7)26-24-36)28-57(70)48(78-51(67)37-21-15-10-16-22-37)46-55(6,47(65)44(74-32(2)63)42(31)54(57,4)5)40(76-53(69)73-30-58(59,60)61)27-41-56(46,29-72-41)79-33(3)64/h8-26,39-41,43-46,48,50,70H,27-30H2,1-7H3/t39-,40-,41+,43-,44+,45-,46-,48-,50?,55+,56-,57+/m0/s1

IUPAC

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5S)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat