Pnu-159682
Grundinformationen
- CAS
202350-68-3- Standard-SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1- InChIKey
SLURUCSFDHKXFR-WWMWMSKMSA-N- Summenformel
- C32H35NO13
- Durchschnittliche Molmasse
- 641,6 g/mol
- Monoisotopische Masse
- 641,21084017
Namen und Bezeichner
- Bevorzugter Name
- Pnu-159682
- IUPAC
- (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
- Englischer Name
- PNU-159682
- Summenformel
- C32H35NO13
- Molmasse
- 641.62
Namen und Synonyme
PNU-159682202350-68-3PNU 159682CQ5A9ZNT7CRefChem:9294813'-deamino-3'',4'-anhydro-(2''(S)-methoxy-3''(R)-oxy-4''-morpholinyl)doxorubicin(8S,10S)-6,8,11-Trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-(((1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-methyloctahydro-1H-pyrano[4',3':4,5]oxazolo[2,3-c][1,4]oxazin-3-yl)oxy)-7,8,9,10-tetrahydrotetracene-5,12-dioneUNII-CQ5A9ZNT7CPNU-159682 (GMP)(7S,9S)-6,9,11-Trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione(8S,10S)-7,8,9,10-Tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-[[(1S,3R,4aS,9S,9aR,10aS)-octahydro-9-methoxy-1-methyl-1H-pyrano[4',3':4,5]oxazolo[2,3-c][1,4]oxazin-3-yl]oxy]-5,12-naphthacenedione(8S,10S)-7,8,9,10-Tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-(((1S,3R,4aS,9S,9aR,10aS)-octahydro-9-methoxy-1-methyl-1H-pyrano(4',3':4,5)oxazolo(2,3-C)(1,4)oxazin-3-yl)oxy)-5,12-naphthacenedione
Weitere Namen anzeigen
PNU-159682 95%PNU-159682 >95%5-hydroxy-6-tert.-butyl-1,1-pentamethylene-3,3-dimethyl-indaneinhibit,non-Hodgkin’s lymphoma,PNU159682,ADCs Toxin,PNU-159682,acute myeloid leukemia,ADC Payload,EDV nanocell,AML,Inhibitor,ADC Cytotoxin,PNU 159682,Topoisomerase,NMS249,NHL(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-{[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,?]tridecan-4-yl]oxy}-5,7,8,9,10,12-hexahydrotetracene-5,12-dione5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-[[(1S,3R,4aS,9S,9aR,10aS)-octahydro-9-methoxy-1-methyl-1H-pyrano[4',3':4,5]oxazolo[2,3-c][1,4]oxazin-3-yl]oxy]-, (8S,10S)-
5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-(((1S,3R,4aS,9S,9aR,10aS)-octahydro-9-methoxy-1-methyl-1H-pyrano(4',3':4,5)oxazolo(2,3-C)(1,4)oxazin-3-yl)oxy)-, (8S,10S)-MFCD12756329orb1307863SCHEMBL3801318CHEMBL4777727SCHEMBL29355163SCHEMBL30877535SLURUCSFDHKXFR-WWMWMSKMSA-N
Datenbank-Bezeichner
- CAS
202350-68-3- PubChem CID
- 9874188
- ChEMBL
CHEMBL4777727- UNII
- CQ5A9ZNT7C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 191 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 14
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 46
- Formalladung
- 0
- Komplexität
- 1.200
Physikochemische Eigenschaften
- Siedepunkt
- 838.5 · 838.5±65.0 °C(Predicted)
- Dichte
- 1.58 · 1.58±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- Löslichkeit
- 2 mg/mL, · DMSO: 2mg/mL, clear
- Aggregatzustand
- Solid
- pka
- 7.34 · 7.34±0.60(Predicted)
- Farbe
- Reddish Brown to red
- InChIKey
- SLURUCSFDHKXFR-WWMWMSKMSA-N
- SMILES
- C1(OC)=C2C(C(=O)C3=C(C2=O)C(O)=C2C(C[C@@](O)(C(CO)=O)C[C@@H]2O[C@@H]2O[C@@H](C)[C@@]4([H])O[C@@]5([H])N([C@@]4([H])C2)CCO[C@@H]5OC)=C3O)=CC=C1
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- wgk
- WGK 3
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralCarc. 2Muta. 2Repr. 1B
Chemie und Industrie
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