Analyte Name

N-Debenzoyl-N-[(3E)-hex-3-enoyl] Paclitaxel-d7

Molecular Formula

C46 D7 H48 N O14

Molecular Weight

852.97

Accurate Mass

852.406

SMILES

[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])\C=C\C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6

InChI

InChI=1S/C46H55NO14/c1-8-9-12-21-33(51)47-35(28-17-13-10-14-18-28)36(52)42(55)59-30-23-46(56)40(60-41(54)29-19-15-11-16-20-29)38-44(7,31(50)22-32-45(38,24-57-32)61-27(4)49)39(53)37(58-26(3)48)34(25(30)2)43(46,5)6/h10-21,30-32,35-38,40,50,52,56H,8-9,22-24H2,1-7H3,(H,47,51)/b21-12+/t30-,31-,32+,35-,36+,37+,38-,40-,44+,45-,46+/m0/s1/i1D3,8D2,9D2

IUPAC

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[[(E)-4,4,5,5,6,6,6-heptadeuteriohex-2-enoyl]amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Unlabelled CAS Number

502626-06-4

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat