API and parent drug

Abietic acid

CAS 514-10-3 · C20H30O2 · 4 related records

01API identity and structure

2D structurePubChem CID 10569
2D structure: Abietic acid, CAS 514-10-3
Structure of Abietic acid (CAS 514-10-3). LazyChem record. Source identity: PubChem CID 10569. Confirm the identifiers before analytical use.Download structure image
API / medicine nameAbietic acid
CAS RN514-10-3
PubChem CID10569
Molecular formulaC20H30O2
Molecular weight302.5 g/mol
IUPAC name(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Defined stereocentres4
Unassigned stereocentres0
SMILESCC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
InChINot listed
InChIKeyRSWGJHLUYNHPMX-ONCXSQPRSA-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

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.

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 514-10-3 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources