API and parent drug

Treprostinil

CAS 81846-19-7 · C23H34O5 · 7 related records

01API identity and structure

2D structurePubChem CID 6918140
2D structure: Treprostinil, CAS 81846-19-7
Structure of Treprostinil (CAS 81846-19-7). LazyChem record. Source identity: PubChem CID 6918140. Confirm the identifiers before analytical use.Download structure image
API / medicine nameTreprostinil
CAS RN81846-19-7
PubChem CID6918140
Molecular formulaC23H34O5
Molecular weight390.5 g/mol
IUPAC name2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
Defined stereocentres5
Unassigned stereocentres0
SMILESCCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O
InChINot listed
InChIKeyPAJMKGZZBBTTOY-ZFORQUDYSA-N

02Stereochemistry

The published structure contains 5 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres52D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 32Before symmetry reduction

Published same-connectivity configurations

4 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.

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 81846-19-7 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources