Officimalonic acid C
Grundinformationen
- Standard-SMILES
C[C@@H]1C[C@]2(OC[C@]34[C@H](O)CC5=C(C(=O)C[C@H]6C(C)(C)[C@H](OC(=O)CC(=O)O)CC[C@]56C)[C@]3(C)CC[C@H]14)OC(=O)[C@@H](C)[C@@H]2C- InChIKey
JVTKEEUUSBPFFJ-NGPOTDMGSA-N- Summenformel
- C34H48O9
- Durchschnittliche Molmasse
- 600,7 g/mol
- Monoisotopische Masse
- 600,32983312
Überblick
Officimalonic acid C is a withanolide.
Namen und Bezeichner
- Bevorzugter Name
- Officimalonic acid C
- IUPAC
- 3-[(1R,2R,3'S,4'S,5S,8R,10R,14R,17R,18R,20S)-2-hydroxy-3',4',5,9,9,14,18-heptamethyl-5',12-dioxospiro[21-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-4(13)-ene-20,2'-oxolane]-8-yl]oxy-3-oxopropanoic acid
Namen und Synonyme
Officimalonic acid C3-[(1R,2R,3'S,4'S,5S,8R,10R,14R,17R,18R,20S)-2-hydroxy-3',4',5,9,9,14,18-heptamethyl-5',12-dioxospiro[21-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-4(13)-ene-20,2'-oxolane]-8-yl]oxy-3-oxopropanoic acidOfficimalonate C3-((1'r,2S,2'r,3S,4S,5's,8'r,10'r,14'r,17'r,18'r)-2'-Hydroxy-3,4,5',9',9',14',18'-heptamethyl-5,12'-dioxo-21'-oxaspiro(oxolane-2,20'-pentacyclo(12.8.0.0,.0,.0,)docosan)-4'(13')-en-8'-yloxy)-3-oxopropanoate3-((1R,2R,3'S,4'S,5S,8R,10R,14R,17R,18R,20S)-2-hydroxy-3',4',5,9,9,14,18-heptamethyl-5',12-dioxospiro(21-oxapentacyclo(12.8.0.01,17.04,13.05,10)docos-4(13)-ene-20,2'-oxolane)-8-yl)oxy-3-oxopropanoic acid3-[(1'r,2S,2'r,3S,4S,5's,8'r,10'r,14'r,17'r,18'r)-2'-Hydroxy-3,4,5',9',9',14',18'-heptamethyl-5,12'-dioxo-21'-oxaspiro[oxolane-2,20'-pentacyclo[12.8.0.0,.0,.0,]docosan]-4'(13')-en-8'-yloxy]-3-oxopropanoateRefChem:167963CHEBI:210070
Datenbank-Bezeichner
- ChEBI
CHEBI:210070
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5
- Polarare Oberfläche (TPSA)
- 136 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 43
- Formalladung
- 0
- Komplexität
- 1.300
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