Chemical identity

Paclitaxel Related Compound A / Paclitaxel EP Impurity B

CAS 71610-00-9 · C45H53NO14

01Identity

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

Lazychem IDLC-24536
PubChem CID6436208
NamePaclitaxel Related Compound A / Paclitaxel EP Impurity B
CAS RN71610-00-9
Molecular formulaC45H53NO14
Molecular weight831.91 g/mol
IUPAC name(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(benzoyloxy)-4,11-dihydroxy-9-(((2R,3S)-2-hydroxy-3-((E)-2-methylbut-2-enamido)-3-phenylpropanoyl)oxy)-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]oxete-6,12b-diyl diacetate
InChIKeyDBXFAPJCZABTDR-WBYYIXQISA-N

02Structure identifiers

2D structurePubChem CID 6436208
2D structure: Paclitaxel Related Compound A / Paclitaxel EP Impurity B, CAS 71610-00-9
Structure of Paclitaxel Related Compound A / Paclitaxel EP Impurity B (CAS 71610-00-9). LazyChem record. Source identity: PubChem CID 6436208. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC45H53NO14
InChIKeyDBXFAPJCZABTDR-WBYYIXQISA-N
Ring count6
Defined stereocentres11
Unassigned stereocentres0
SMILESC/C=C(\C)/C(=O)N[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/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/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

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 71610-00-9 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 71610-00-9 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

  • Cephalomannine
  • Paclitaxel EP Impurity B
  • Paclitaxel Related Compound A
  • N-Debenzoyl-N-tigloylpaclitaxel
  • Taxol B
  • (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(Benzoyloxy)-4,11-dihydroxy-9-({(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enamido]-3-phenylpropanoyl}oxy)-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl Diacetate
  • Paclitaxel Related Compound A (USP)
  • ((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-((2R,3S)-2-hydroxy-3-(((E)-2-methylbut-2-enoyl)amino)-3-phenylpropanoyl)oxy-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