Chemical identity

Paclitaxel EP Impurity N / Baccatin III

CAS 27548-93-2 · C31H38O11

01Identity

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

Lazychem IDLC-24527
PubChem CID65366
NamePaclitaxel EP Impurity N / Baccatin III
CAS RN27548-93-2
Molecular formulaC31H38O11
Molecular weight586.63 g/mol
IUPAC name13-O-de[(2R,3S)-3-(benzoylamino)-2-hydroxy-3phenylpropanoyl]paclitaxel
InChIKeyOVMSOCFBDVBLFW-VHLOTGQHSA-N

02Structure identifiers

2D structurePubChem CID 65366
2D structure: Paclitaxel EP Impurity N / Baccatin III, CAS 27548-93-2
Structure of Paclitaxel EP Impurity N / Baccatin III (CAS 27548-93-2). LazyChem record. Source identity: PubChem CID 65366. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC31H38O11
InChIKeyOVMSOCFBDVBLFW-VHLOTGQHSA-N
Ring count5
Defined stereocentres9
Unassigned stereocentres0
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]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
InChIInChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

03Stereochemistry

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

Defined stereocentres92D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 512Before 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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 27548-93-2 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 27548-93-2 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Paclitaxel

View API and impurity family

Other names

  • Baccatin III
  • Paclitaxel EP Impurity N
  • 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-
  • CHEBI:32898
  • ((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate

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