Chemical identity

2-Debenzoyl-2-tigloyl 10-Deacetyl Baccatin III / 10-Deacetyl-2-Debenzoyl-2-Tigloyl-Baccatin III

CAS 171926-87-7 · C27H38O10

01Identity

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

Lazychem IDLC-01904
PubChem CID71315226
Name2-Debenzoyl-2-tigloyl 10-Deacetyl Baccatin III / 10-Deacetyl-2-Debenzoyl-2-Tigloyl-Baccatin III
CAS RN171926-87-7
Molecular formulaC27H38O10
Molecular weight522.58 g/mol
IUPAC name(E)-(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-4,6,9,11-tetrahydroxy-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 2-methylbut-2-enoate
InChIKeyGADAUHGBDGVMET-ORSMARSKSA-N

02Structure identifiers

2D structurePubChem CID 71315226
Two-dimensional chemical structure of 2-Debenzoyl-2-tigloyl 10-Deacetyl Baccatin III / 10-Deacetyl-2-Debenzoyl-2-Tigloyl-Baccatin III, CAS 171926-87-7
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aliphatic carbon, has 9 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres9
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@]([C@H](C[C@@H]3[C@]2(CO3)OC(=O)C)O)(C(=O)[C@@H](C4=C([C@H](C[C@@]1(C4(C)C)O)O)C)O)C
InChINot listed
Formula from structureC27H38O10
Molecular weight from structure522.58 g/mol

03Stereochemistry

The published structure contains 9 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres9Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 512Before 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 171926-87-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 171926-87-7 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

Baccatin Iii

View API and impurity family

Other names

  • 2-Debenzoyl-2-tigloyl 10-Deacetyl Baccatin III
  • 10-Deacetyl-2-Debenzoyl-2-Tigloyl-Baccatin III
  • (2E)-2-Methyl-2-butenoic Acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)- 12b-(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-12-yl Ester, 2-Debenzoyl-2-tigloyl 10-DAB
  • 171926-87-7
  • 2-Debenzoyl-2-tigloyl 10-DAB
  • [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-Acetyloxy-1,9,12,15-tetrahydroxy-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
  • Paclitaxel Impurity 31
  • Paclitaxel Impurity 44
  • J434W5QQS3
  • orb3174568
  • SCHEMBL30359539
  • DTXSID60747429

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