Chemical identity

Paclitaxel EP Impurity F / N-Methyl Paclitaxel C / N-Debenzoyl-N-hexanoyl-N-methylpaclitaxel

CAS 153083-53-5 · C47H59NO14

01Identity

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

Lazychem IDLC-24519
PubChem CID10260022
NamePaclitaxel EP Impurity F / N-Methyl Paclitaxel C / N-Debenzoyl-N-hexanoyl-N-methylpaclitaxel
CAS RN153083-53-5
Molecular formulaC47H59NO14
Molecular weight861.97 g/mol
IUPAC name(αR,βS)-α-Hydroxy-β-[methyl(1-oxohexyl)amino]-benzenepropanoic Acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester
InChIKeyLJTMOSWWGSCCPR-AMMYIWEDSA-N

02Structure identifiers

2D structurePubChem CID 10260022
2D structure: Paclitaxel EP Impurity F / N-Methyl Paclitaxel C / N-Debenzoyl-N-hexanoyl-N-methylpaclitaxel, CAS 153083-53-5
Structure of Paclitaxel EP Impurity F / N-Methyl Paclitaxel C / N-Debenzoyl-N-hexanoyl-N-methylpaclitaxel (CAS 153083-53-5). LazyChem record. Source identity: PubChem CID 10260022. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC47H59NO14
InChIKeyLJTMOSWWGSCCPR-AMMYIWEDSA-N
Ring count6
Defined stereocentres11
Unassigned stereocentres0
SMILESCCCCCC(=O)N(C)[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
InChIInChI=1S/C47H59NO14/c1-9-10-13-22-34(52)48(8)36(29-18-14-11-15-19-29)37(53)43(56)60-31-24-47(57)41(61-42(55)30-20-16-12-17-21-30)39-45(7,32(51)23-33-46(39,25-58-33)62-28(4)50)40(54)38(59-27(3)49)35(26(31)2)44(47,5)6/h11-12,14-21,31-33,36-39,41,51,53,57H,9-10,13,22-25H2,1-8H3/t31-,32-,33+,36-,37+,38+,39-,41-,45+,46-,47+/m0/s1

03Stereochemistry

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

Defined stereocentres112D structure
Unassigned stereocentres02D structure
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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 153083-53-5 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 153083-53-5 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

  • Paclitaxel EP Impurity F
  • N-Methyl Paclitaxel C
  • N-Debenzoyl-N-hexanoyl-N-methylpaclitaxel
  • N-Methyltaxol C
  • [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[hexanoyl(methyl)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
  • Paclitaxel Impurity F

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