Chemical identity

6-Dichloroethxy carbonyl docetaxel / 7-O-2,2-Dichloroethoxycarbonyl Docetaxel

CAS 158810-72-1 · C46H55Cl2NO16

01Identity

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

Lazychem IDLC-03701
PubChem CID169438201
Name6-Dichloroethxy carbonyl docetaxel / 7-O-2,2-Dichloroethoxycarbonyl Docetaxel
CAS RN158810-72-1
Molecular formulaC46H55Cl2NO16
Molecular weight948.84 g/mol
IUPAC name(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-Acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4-(((2,2-dichloroethoxy)carbonyl)oxy)-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate
InChIKeyWTVRLWPYGMVEPX-OMYDMPTMSA-N

02Structure identifiers

2D structurePubChem CID 169438201
Two-dimensional chemical structure of 6-Dichloroethxy carbonyl docetaxel / 7-O-2,2-Dichloroethoxycarbonyl Docetaxel, CAS 158810-72-1
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 6 rings, includes aromatic atoms, includes aliphatic carbon, has 11 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres11
Unassigned stereocentres0
Ring count6
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC(=O)OCC(Cl)Cl)C)O
InChINot listed
Formula from structureC46H55Cl2NO16
Molecular weight from structure948.84 g/mol

03Stereochemistry

The published structure contains 11 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres11Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2,048Before symmetry reduction

Published same-connectivity configurations

1 record

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.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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 158810-72-1 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 158810-72-1 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

View API and impurity family

Other names

  • 6-Dichloroethxy Carbonyl Docetaxel
  • 7-O-2, 2-Dichloroethoxycarbonyl Docetaxel
  • Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-,
  • Docetaxel Impurity 46
  • 158810-72-1
  • 9HZ695Q66B
  • (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4-(((2,2-dichloroethoxy)carbonyl)oxy)-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate
  • Benzenepropanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-4-[[(2,2-dichloroethoxy)carbonyl]oxy]-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-6,11-dihydroxy-4a,8,13,1...

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