API and parent drug

Midostaurin

CAS 120685-11-2 · C35H30N4O4 · 4 related records

01API identity and structure

2D structurePubChem CID 9829523
2D structure: Midostaurin, CAS 120685-11-2
Structure of Midostaurin (CAS 120685-11-2). LazyChem record. Source identity: PubChem CID 9829523. Confirm the identifiers before analytical use.Download structure image
API / medicine nameMidostaurin
CAS RN120685-11-2
PubChem CID9829523
Molecular formulaC35H30N4O4
Molecular weight570.6 g/mol
IUPAC nameN-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
Defined stereocentres4
Unassigned stereocentres0
SMILESC[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC
InChINot listed
InChIKeyBMGQWWVMWDBQGC-IIFHNQTCSA-N

02Stereochemistry

The published structure contains 4 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres42D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 16Before 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.

03Structural nitrosamine screen

Record-level resultNo candidate is published

No record-level structural candidate is currently published for this identity.

This result does not predict manufacturing conditions, formation, analytical findings or absence of risk. A process-specific assessment is required.

04India status for this compound

The result below applies only to this exact compound identity and CAS number.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESNo exact reviewed identity entry was found. Generic, class, analogue, salt and isomer provisions were not evaluated. Confirm the current official schedule before a regulatory decision.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 120685-11-2 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources