Descarbamoylnovobiocin
Grundinformationen
- CAS
75057-97-5- Standard-SMILES
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C- InChIKey
UZHGFJZFJRMSOS-NANZAVOOSA-N- Summenformel
- C30H35NO10
- Durchschnittliche Molmasse
- 569,6 g/mol
- Monoisotopische Masse
- 569,22609631
Überblick
Descarbamoylnovobiocin is a hydroxycoumarin that is novobiocin lacking the carbamoyl group from position 3 on the hexose ring. It has a role as a metabolite. It is a member of benzamides, a hexoside, a hydroxycoumarin and a monosaccharide derivative. It is a conjugate acid of a descarbamoylnovobiocin(1-).
Namen und Bezeichner
- Bevorzugter Name
- Descarbamoylnovobiocin
- IUPAC
- N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
- Englischer Name
- Descarbamylnovobiocin
- Summenformel
- C30H35NO10
- Molmasse
- 569.6
Namen und Synonyme
Descarbamoylnovobiocin75057-97-5decarbamoylnovobiocinN-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamideN-{7-[(6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamideorb3133153SCHEMBL21363087CHEBI:31467C30H35NO10DTXSID201314503HY-137806CS-0142187
Weitere Namen anzeigen
DescarbamylnovobiocinN-[7-[(6-deoxy-5-C-methyl-4-O-methyl-α-L-lyxo-hexopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(3-methyl-2-buten-1-yl)-benzamideBenzamide, N-[7-[(6-deoxy-5-C-methyl-4-O-methyl-α-L-lyxo-hexopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(3-methyl-2-buten-1-yl)-
T208689Q27114319N-(7-(((2R,3R,4S,5R)-3,4-Dihydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl)-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamideN-(7-{[(2R,3R,4S,5R)-3,4-Dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl)-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamideN-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-4-hydroxy-8-methyl-2-oxo-chromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamideN-[7-[(6-deoxy-5-C-methyl-4-O-methyl-alpha-L-lyxo-hexopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(3-methyl-2-buten-1-yl)-benzamide
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 164 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 10
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 41
- Formalladung
- 0
- Komplexität
- 1.040
Experimentelle und physikochemische Eigenschaften
LogP1.39
Physikochemische Eigenschaften
- Siedepunkt
- 814.2 · 814.2±65.0 °C(Predicted)
- Dichte
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- Löslichkeit
- DMF: soluble; DMSO: soluble; Ethanol: soluble; Methanol: soluble
- pka
- 4.5 · 4.50±1.00(Predicted)
Zugehörige Reaktionen
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