Retaspimycin Hydrochloride
Grundinformationen
- CAS
857402-63-2- Standard-SMILES
C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2.Cl- InChIKey
OIRUWDYJGMHDHJ-AFXVCOSJSA-N- Summenformel
- C31H46ClN3O8
- Durchschnittliche Molmasse
- 624,2 g/mol
- Monoisotopische Masse
- 623,2973431
Überblick
Retaspimycin hydrochloride is a hydrochloride that is the monohydrochloride salt of retaspimycin. A semi-synthetic water-soluble analogue of geldanamycin used in cancer treatment. It has a role as an antineoplastic agent and a Hsp90 inhibitor. It contains a retaspimycin(1+).
Namen und Bezeichner
- Bevorzugter Name
- Retaspimycin Hydrochloride
- IUPAC
- [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate;hydrochloride
- Englischer Name
- Retaspimycin Hydrochloride
- Summenformel
- C31H47N3O8.ClH
- Molmasse
- 626.186
Namen und Synonyme
retaspimycin hydrochlorideRetaspimycin HClIPI-504857402-63-2IPI-504 HYDROCHLORIDE928Q33Q049CHEBI:7195617-Allylamino-17-demethoxygeldanamycin hydroquinone hydrochloride[(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-6,20,22-trihydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16-oxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(22),8,12,14,18,20-hexaen-10-yl] carbamate;hydrochlorideGeldanamycin, 18,21-didehydro-17-demethoxy-18,21-dideoxo-18,21-dihydroxy-17-(2-propenylamino)-, monohydrochloride((3R,5S,6R,7S,8E,10S,11S,12Z,14E)-6,20,22-trihydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16-oxo-21-(prop-2-enylamino)-17-azabicyclo(16.3.1)docosa-1(22),8,12,14,18,20-hexaen-10-yl) carbamate;hydrochlorideRefChem:178966
Weitere Namen anzeigen
IPI-504（857402-63-2）IPI504IPI-504 (Retaspimycin HCl)Retaspimycin Hydrochloride(IPI504)IPI-504 (RetaspiMycin hydrochloride)
IPI 504Retaspimycin hydrochloride [USAN]Retaspimycin (Hydrochloride)[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate;hydrochlorideRetaspimycin hydrochloride (USAN)UNII-928Q33Q049CHEMBL377559857402-63-2 (HCl)
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 173 Ų
- H-Brücken-Donoren
- 7
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 43
- Formalladung
- 0
- Komplexität
- 999
Physikochemische Eigenschaften
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- 26.1 mg/mL · ≥26.1 mg/mL in DMSO with gentle warming; insoluble in H2O; ≥100 mg/mL in EtOH with ultrasonic
- Aggregatzustand
- solid
- Farbe
- Off-white to pink
Chemie und Industrie
Ergänzende Hinweise
DefinitionChEBI: A hydrochloride that is the monohydrochloride salt of retaspimycin. A semi-synthetic water-soluble analogue of geldanamycin used in cancer treatment.
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