Identité

Caspofungin

CAS 162808-62-0 · C52H88N10O15

01Identité

Lazychem IDLC-100766
CAS RN162808-62-0
PubChem CID16119814
Molecular formulaC52H88N10O15
Molecular weight1093.3 g/mol
IUPAC name(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
InChIKeyJYIKNQVWKBUSNH-WVDDFWQHSA-N

02Structure et stéréochimie

2D structurePubChem CID 16119814
Two-dimensional chemical structure of Caspofungin, CAS 162808-62-0
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, has 16 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres16
Ring count4
Secondary amines1
Tertiary amines0
SMILESCC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O
InChINon indiqué

03Stereochemistry

The published structure contains 16 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres16Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 65,536Before 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.

04Statut en Inde

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Noms et relations

API et médicament parent

Non indiqué

Noms et relations

  • Caspofungin
  • caspofungine
  • 162808-62-0
  • Caspofungina
  • F0XDI6ZL63
  • L 743872
  • (4R,5S)-5-((2-Aminoethyl)amino)-N(sup 2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide
  • caspofunginum
  • DTXSID30873204
  • CHEBI:474180
  • RefChem:56792
  • J02AX04

Impuretés et composés apparentés

    06Sources