Caspofungin
(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
Molecular Identity
Caspofungin
(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
PubChem CID: 16119814
2D Structure
Properties
C52H88N10O15
Molecular Formula
1093.30
Molecular Weight
g/mol
1092.6431
Exact Mass
Da
0.3
XLogP
Drug-like (Lipinski: < 5)
412
TPSA
May have limited oral absorption
16
H-Bond Donors
18
H-Bond Acceptors
1900
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Caspofungincaspofungine162808-62-0CaspofunginaF0XDI6ZL63L 743872L-743872L-743,872(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)-peptidecaspofunginumDTXSID30873204CHEBI:474180RefChem:56792J02AX04DTXCID701508490
Data from PubChem (NCBI)
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