Eichlerialactone
Grundinformationen
- CAS
2202-01-9- Standard-SMILES
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CCC(=O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)O- InChIKey
LEKUPXHLKIIVCR-FAKJQIDCSA-N- Summenformel
- C27H42O4
- Durchschnittliche Molmasse
- 430,6 g/mol
Überblick
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has been reported in Dysoxylum mollissimum, Dysoxylum gotadhora, and other organisms with data available.
Namen und Bezeichner
- Bevorzugter Name
- Eichlerialactone
- IUPAC
- 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
- Englischer Name
- 20-Hydroxy-4,8,14-trimethyl-4-methylene-18-nor-3,4-seco-5β-cholane-3,24-dioic acid γ-lactone
- Summenformel
- C27H42O4
- Molmasse
- 430.62
Namen und Synonyme
Eichlerialactone3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid3-((3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-((2S)-2-methyl-5-oxooxolan-2-yl)-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta(a)naphthalen-6-yl)propanoic acidRefChem:1363872202-01-9orb1682698CHEMBL3109460SCHEMBL31237866HY-N3800TN3924AKOS032962092FS-9582
Weitere Namen anzeigen
Spironolactone EP Impurity 1220-Hydroxy-4,8,14-trimethyl-4-methylene-18-nor-3,4-seco-5β-cholane-3,24-dioic acid γ-lactone1H-Benz[e]indene-6-propanoic acid, dodecahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-3-[(2S)-tetrahydro-2-methyl-5-oxo-2-furanyl]-, (3S,3aR,5aR,6S,7S,9aR,9bR)-
CS-002424518-Nor-3,4-seco-5-cholane-3,24-dioic acid, 20-hydroxy-4,8,14-trimethyl-4-methylene-, -lactone20-Hydroxy-4,8,14-trimethyl-4-methylene-18-nor-3,4-seco-5|A-cholane-3,24-dioic acid |A-lactone3,4-Seco-18-nor-5-cholane-3,24-dioic acid, 20-hydroxy-4,8,14-trimethyl-4-methylene-, -lactone, (20S)-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6,9
- Polarare Oberfläche (TPSA)
- 63,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 31
- Formalladung
- 0
- Komplexität
- 788
Physikochemische Eigenschaften
- Schmelzpunkt
- 146 · 146-148 °C
- Siedepunkt
- 557 · 557.0±50.0 °C(Predicted)
- Dichte
- 1.068 · 1.068±0.06 g/cm3(Predicted)
- pka
- 4.74 · 4.74±0.10(Predicted)
Chemie und Industrie
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