API and parent drug

Neohesperidin

CAS 13241-33-3 · C28H34O15 · 0 related records

01API identity and structure

2D structurePubChem CID 442439
2D structure: Neohesperidin, CAS 13241-33-3
Structure of Neohesperidin (CAS 13241-33-3). LazyChem record. Source identity: PubChem CID 442439. Confirm the identifiers before analytical use.Download structure image
API / medicine nameNeohesperidin
CAS RN13241-33-3
PubChem CID442439
Molecular formulaC28H34O15
Molecular weight610.6 g/mol
IUPAC name(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Defined stereocentres11
Unassigned stereocentres0
SMILESC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
InChINot listed
InChIKeyARGKVCXINMKCAZ-UZRWAPQLSA-N

02Stereochemistry

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.

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 13241-33-3 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources