(4aS,6aR,6aS,6bR,8aS,9S,10R,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Grundinformationen
- Standard-SMILES
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1- InChIKey
FKUBIEWSGBVADJ-GFFKOCLZSA-N- Summenformel
- C29H44O4
- Durchschnittliche Molmasse
- 456,7 g/mol
- Monoisotopische Masse
- 456,32395989
Überblick
(4aS,6aR,6aS,6bR,8aS,9S,10R,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has been reported in Akebia quinata with data available.
Namen und Bezeichner
- Bevorzugter Name
- (4aS,6aR,6aS,6bR,8aS,9S,10R,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- IUPAC
- (4aS,6aR,6aS,6bR,8aS,9S,10R,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,5
- Polarare Oberfläche (TPSA)
- 77,8 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 33
- Formalladung
- 0
- Komplexität
- 907
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