Identita

Caspofungin Ethanolamine Impurity

Neuvedeno · C52H87N9O16

01Identita

Lazychem ID	LC-48454
CAS RN	Neuvedeno
PubChem CID	6918255
Molecular formula	C52H87N9O16
Molecular weight	1094.3 g/mol
IUPAC name	N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-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
InChIKey	LJKPFWANICWKBY-QNYRWOSYSA-N

02Struktura a stereochemie

Two-dimensional chemical structure of Caspofungin Ethanolamine Impurity — 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 14 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres	14
Ring count	4
Secondary amines	0
Tertiary amines	0

SMILES	CCC(C)CC(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)OCCN)O
InChI	Neuvedeno

03Stereochemistry

The published structure contains 14 defined and 2 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres14Structure assigned

Unassigned centres2Structure unspecified

Assignment statusPartially assignedExact published identity

Tetrahedral upper bound≤ 65,536Before 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.