API and parent drug

Diethanolamine Fusidate

CAS 16391-75-6 · C42H65NO16 · 12 related records

01API identity and structure

2D structurePubChem CID 46174083
2D structure: Diethanolamine Fusidate, CAS 16391-75-6
Structure of Diethanolamine Fusidate (CAS 16391-75-6). LazyChem record. Source identity: PubChem CID 46174083. Confirm the identifiers before analytical use.Download structure image
API / medicine nameDiethanolamine Fusidate
CAS RN16391-75-6
PubChem CID46174083
Molecular formulaC42H65NO16
Molecular weight621.84 g/mol
IUPAC name(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;2-(2-hydroxyethylamino)ethanol
Defined stereocentres10
Unassigned stereocentres0
SMILESC[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)C.C(CO)NCCO
InChINot listed
InChIKeyOQZZCXRLEFBPLZ-JCJNLNMISA-N

02Stereochemistry

The published structure contains 10 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres102D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 1,024Before 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 16391-75-6 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources