N-Debenzoyl-3’-p-O-benzyl-6alpha-hydroxy Paclitaxel Formic Acid

Analyte Name

N-Debenzoyl-3'-p-O-benzyl-6alpha-hydroxy Paclitaxel Formic Acid

Molecular Formula

C47H53NO15 • HCOOH

Molecular Weight

917.94

Accurate Mass

917.35

SMILES

CC1([C@@](O)(C[C@@H](C(C)=C1[C@H](C2=O)OC(C)=O)OC([C@@H]([C@H](C3=CC=C(C=C3)OCC4=CC=CC=C4)N)O)=O)[C@@H]([C@]5([C@]2([C@H]([C@H]([C@@H]6C5(CO6)OC(C)=O)O)O)C)[H])OC(C7=CC=CC=C7)=O)C.[H]C(O)=O

InChI

InChI=1S/C47H53NO15.CH2O2/c1-24-31(61-43(56)34(51)33(48)28-17-19-30(20-18-28)58-22-27-13-9-7-10-14-27)21-47(57)41(62-42(55)29-15-11-8-12-16-29)37-45(6,39(54)36(60-25(2)49)32(24)44(47,4)5)38(53)35(52)40-46(37,23-59-40)63-26(3)50;2-1-3/h7-20,31,33-38,40-41,51-53,57H,21-23,48H2,1-6H3;1H,(H,2,3)/t31-,33-,34+,35+,36+,37-,38-,40+,41+,45-,46?,47+;/m0./s1

IUPAC

(2aR,3R,4R,4aS,6R,9S,11S,12R,12aR)-9-(((2R,3S)-3-amino-3-(4-(benzyloxy)phenyl)-2-hydroxypropanoyl)oxy)-12-(benzoyloxy)-3,4,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate formic acid

Alternate CAS Number

99722-81-3

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat