(1R,18R,19S,22R,25R,28S,40R)-40-amino-22-[3-[2-[(S)-amino(carboxy)methyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxylic acid
Grundinformationen
- CAS
111465-74-8- Standard-SMILES
N[C@H](C(=O)O)c1cc(O)cc(O)c1-c1cc([C@H]2NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H](C(=O)O)NC2=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)ccc1O- InChIKey
CJJWCJKJZRLQSN-UIRGWNHUSA-N- Summenformel
- C58H47Cl2N7O19
- Durchschnittliche Molmasse
- 1.216,9 g/mol
- Monoisotopische Masse
- 1.215,2303777
Namen und Bezeichner
- Bevorzugter Name
- (1R,18R,19S,22R,25R,28S,40R)-40-amino-22-[3-[2-[(S)-amino(carboxy)methyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxylic acid
- IUPAC
- (1R,18R,19S,22R,25R,28S,40R)-40-amino-22-[3-[2-[(S)-amino(carboxy)methyl]-4,6-dihydroxyphenyl]-4-hydroxyphenyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxylic acid
Namen und Synonyme
111465-74-8L-Tyrosine, (2S)-2-(3,4-dihydroxyphenyl)glycyl-3-chloro-D-tyrosyl-(2S)-2-(3,5-dihydroxyphenyl)glycyl-(2R)-2-(3,4,5-trihydroxyphenyl)glycyl-(2R-(2'-((R)-aminocarboxymethyl)-4',6,6'-trihydroxy(1,1'-biphenyl)-3-yl)glycyl-3-chloro-beta-hydroxy-, cyclic(13-3),(2-43),(45-64)-triether, (betaR)-amino-[3-[2-[(1S)-1-amino-2-hydroxy-2-oxo-ethyl]-4,6-dihydroxy-phenyl]-4-hydroxy-phenyl]-dichloro-tetrahydroxy-pentaoxo-[?]carboxylic acidL-Tyrosine, (2S)-2-(3,4-dihydroxyphenyl)glycyl-3-chloro-D-tyrosyl-(2S)-2-(3,5-dihydroxyphenyl)glycyl-(2R)-2-(3,4,5-trihydroxyphenyl)glycyl-(2R-[2'-[(R)-aminocarboxymethyl]-4',6,6'-trihydroxy[1,1'-biphenyl]-3-yl]glycyl-3-chloro-.beta.-hydroxy-, cyclic(13.fwdarw.3),(2.fwdarw.43),(45.fwdarw.64)-triether, (.beta.R)-
Datenbank-Bezeichner
- CAS
111465-74-8- PubChem CID
- 16133901
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,5
- Polarare Oberfläche (TPSA)
- 441 Ų
- H-Brücken-Donoren
- 16
- H-Brücken-Akzeptoren
- 21
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 86
- Formalladung
- 0
- Komplexität
- 2.480
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