Chemical identity

Lurbinectedin Acid Impurity

CAS not listed · C41H46N4O11S

01Identity

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

Lazychem IDLC-31993
PubChem CID177831525
NameLurbinectedin Acid Impurity
CAS RNNot listed
Molecular formulaC41H46N4O11S
Molecular weight802.9 g/mol
IUPAC name(R)-1-((((6R, 6aR, 7R, 13S, 14S, 16R)-5-acetoxy-8, 14-dihydroxy-16-(hydroxymethyl)-9-methoxy-4, 10, 17-trimethyl-6a, 7, 12, 13, 14, 16-hexahydro-6H-7, 13-epiminobenzo[4, 5]azocino[1, 2-b][1, 3]dioxolo[4, 5-h]isoquinolin-6-yl)thio)methyl)-6-methoxy-2, 3, 4, 9-tetrahydro-1H-pyrido[3, 4-b]indole-1-carboxylic acid
InChIKeyAPUDUUCRUKXFEG-HWTBNCOESA-N

02Structure identifiers

2D structurePubChem CID 177831525
2D structure: Lurbinectedin Acid Impurity
Structure of Lurbinectedin Acid Impurity. LazyChem record. Source identity: PubChem CID 177831525. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC41H46N4O11S
InChIKeyAPUDUUCRUKXFEG-HWTBNCOESA-N
Ring count9
Defined stereocentres7
Unassigned stereocentres0
SMILESCC1=CC2=C([C@@H]3[C@@H]4[C@@H](C5=C(C(=C6C(=C5[C@@H](N4[C@H]([C@H](C2)N3C)O)CO)OCO6)C)OC(=O)C)SC[C@@]7(C8=C(CCN7)C9=C(N8)C=CC(=C9)OC)C(=O)O)C(=C1OC)O
InChIInChI=1S/C41H46N4O11S/c1-17-11-20-12-25-39(49)45-26(14-46)28-29(34(56-19(3)47)18(2)35-36(28)55-16-54-35)37(31(45)30(44(25)4)27(20)32(48)33(17)53-6)57-15-41(40(50)51)38-22(9-10-42-41)23-13-21(52-5)7-8-24(23)43-38/h7-8,11,13,25-26,30-31,37,39,42-43,46,48-49H,9-10,12,14-16H2,1-6H3,(H,50,51)/t25-,26-,30+,31+,37+,39-,41+/m0/s1

03Stereochemistry

The published structure contains 7 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres72D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 128Before 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.

04Possible N-nitroso structures

A record-level structural review indicates a possible N-nitroso candidate. This is not a confirmed impurity, formation prediction or analytical finding.

Possible structure candidateUnconfirmed identity
Possible N-nitroso structural candidate related to Lurbinectedin Acid Impurity
No CAS number, formation claim or analytical confirmation is assigned.

A structural result alone does not establish that a nitrosamine forms. A process-specific and analytical assessment is required.

05India 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 ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

Lurbinectedin

View API and impurity family

Other names

  • Acid Impurity of Lurbinectedin

Related records from the same parent family

07Documented 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.

08Sources