Analyte Name

3-N-Carboxylic Acid 1-beta-D-Glucuronide-[4-(methyl)phenyl]carbamate Ester Doxorubicin

CAS Number

211364-63-5

Molecular Formula

C42H44N2O21

Molecular Weight

912.81

Accurate Mass

912.24

SMILES

OC1=C(C(C2=CC=CC(OC)=C2C3=O)=O)C3=C(O)C4=C1C[C@](C(CO)=O)(O)C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)NC(OCC6=CC=C(C=C6)NC(O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)C(O)=O)=O)=O

InChI

InChI=1S/C42H44N2O21/c1-15-29(47)20(44-40(57)61-14-16-6-8-17(9-7-16)43-41(58)65-39-36(54)34(52)35(53)37(64-39)38(55)56)10-24(62-15)63-22-12-42(59,23(46)13-45)11-19-26(22)33(51)28-27(31(19)49)30(48)18-4-3-5-21(60-2)25(18)32(28)50/h3-9,15,20,22,24,29,34-37,39,45,47,49,51-54,59H,10-14H2,1-2H3,(H,43,58)(H,44,57)(H,55,56)/t15-,20-,22-,24-,29+,34-,35-,36+,37-,39-,42-/m0/s1

IUPAC

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(((4-(((((2S,3S,4S,6R)-3-hydroxy-2-methyl-6-(((1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl)oxy)tetrahydro-2H-pyran-4-yl)carbamoyl)oxy)methyl)phenyl)carbamoyl)oxy)tetrahydro-2H-pyran-2-carboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

API

Product Format

Neat