Tunnistetiedot

Caspofungin Impurity C

Ei ilmoitettu · C52H88N10O15

01Tunnistetiedot

Lazychem ID	LC-37079
CAS RN	Ei ilmoitettu
PubChem CID	88229479
Molecular formula	C52H88N10O15
Molecular weight	1093.3 g/mol
IUPAC name	(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,26R)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,26-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	XQTOEGVAOWZIFC-WSYBNWMVSA-N

02Rakenne ja stereokemia

Two-dimensional chemical structure of Caspofungin Impurity C — 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 stereocentres	16
Ring count	4
Secondary amines	1
Tertiary amines	0

SMILES	CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2C[C@H](CN2C(=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
InChI	Ei ilmoitettu

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.