API and parent drug

Micafungin

CAS 235114-32-6 · C56H71N9O23S · 9 related records

01API identity and structure

2D structurePubChem CID 477468
2D structure: Micafungin, CAS 235114-32-6
Structure of Micafungin (CAS 235114-32-6). LazyChem record. Source identity: PubChem CID 477468. Confirm the identifiers before analytical use.Download structure image
API / medicine nameMicafungin
CAS RN235114-32-6
PubChem CID477468
Molecular formulaC56H71N9O23S
Molecular weight1270.3 g/mol
IUPAC name[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
Defined stereocentres15
Unassigned stereocentres0
SMILESCCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O
InChINot listed
InChIKeyPIEUQSKUWLMALL-YABMTYFHSA-N

02Stereochemistry

The published structure contains 15 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres152D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 32,768Before 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 235114-32-6 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources