Chemical identity

Docetaxel EP Impurity A / 2-Debenzoxyl 2-pentenoyl docetaxel

CAS 1887057-05-7 · C41H55NO14

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-13254
PubChem CID139025364
NameDocetaxel EP Impurity A / 2-Debenzoxyl 2-pentenoyl docetaxel
CAS RN1887057-05-7
Molecular formulaC41H55NO14
Molecular weight785.88 g/mol
IUPAC name5β,20-Epoxy-1,7β,10β-trihydroxy-9-oxotax-11-ene-2α,4,13α-triyl 4-acetate 13-[(2R,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-3-phenyl propanoate] 2-[(2E)-2-methylbut-2-enoate]
InChIKeyAOEGVETYSHPGBP-KFKCZILZSA-N

02Structure identifiers

2D structurePubChem CID 139025364
Two-dimensional chemical structure of Docetaxel EP Impurity A / 2-Debenzoxyl 2-pentenoyl docetaxel, CAS 1887057-05-7
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, has 7 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres7
Unassigned stereocentres4
Ring count5
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@]([C@H](CC3C2(CO3)OC(=O)C)O)(C(=O)[C@H](C4=C([C@H](CC1(C4(C)C)O)OC(=O)[C@@H](C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)C)O)C
InChINot listed
Formula from structureC41H55NO14
Molecular weight from structure785.88 g/mol

03Stereochemistry

The published structure contains 7 defined and 4 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres7Structure assigned
Unassigned centres4Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 2,048Before symmetry reduction

Published same-connectivity configurations

2 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 1887057-05-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1887057-05-7 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Docetaxel Trihydrate

View API and impurity family

Other names

  • Docetaxel EP Impurity A
  • 2-Debenzoxyl 2-pentenoyl docetaxel
  • ((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-((2R,3S)-2-hydroxy-3-((2-methylpropan-2-yl)oxycarbonylamino)-3-phenylpropanoyl)oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) (E)-2-methylbut-2-enoate
  • 1887057-05-7
  • RefChem:389589
  • 892-390-1
  • 2-Desbenzoyl-2-tiglyl Docetaxel
  • (2b,5b,7a,10b,13a)-4-Acetoxy-13-(((2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl)oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl (2E)-2-Methylbut-2-enoate
  • Docetaxel Impurity A
  • [(2S,3R,9S,10S,12S,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-2-methylbut-2-enoate

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources