Chemical identity

N-Acetyl Deshydroxymethyl Fingolimod

CAS 177259-52-8 · C20H33NO2

01Identity

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

Lazychem IDLC-15294
PubChem CID22618882
NameN-Acetyl Deshydroxymethyl Fingolimod
CAS RN177259-52-8
Molecular formulaC20H33NO2
Molecular weight319.49 g/mol
IUPAC nameN-(1-hydroxy-4-(4-octylphenyl)butan-2-yl)acetamide
InChIKeyIMXZIVZQURIFGF-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 22618882
2D structure: N-Acetyl Deshydroxymethyl Fingolimod, CAS 177259-52-8
Structure of N-Acetyl Deshydroxymethyl Fingolimod (CAS 177259-52-8). LazyChem record. Source identity: PubChem CID 22618882. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC20H33NO2
InChIKeyIMXZIVZQURIFGF-UHFFFAOYSA-N
Ring count1
Defined stereocentres0
Unassigned stereocentres1
SMILESCCCCCCCCC1=CC=C(C=C1)CCC(CO)NC(=O)C
InChIInChI=1S/C20H33NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(16-22)21-17(2)23/h10-13,20,22H,3-9,14-16H2,1-2H3,(H,21,23)

03Stereochemistry

The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.

Defined stereocentres02D structure
Unassigned stereocentres12D structure
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before 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.

04India 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 ENTRIESCAS 177259-52-8 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 177259-52-8 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Fingolimod

View API and impurity family

Other names

  • Fingolimod Impurity 4
  • Fingolimod Deshydroxymethyl N-Acetyl Impurity
  • N-[1-hydroxy-4-(4-octylphenyl)butan-2-yl]acetamide
  • IMXZIVZQURIFGF-UHFFFAOYSA-N
  • 2-acetamido-4-(4-octylphenyl)butanol
  • DS-002701
  • Fingolimod Impurity
  • N-[1-(hydroxymethyl)-3-(4-octylphenyl)propyl]acetamide

Related records from the same parent family

06Documented 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.

07Sources