(1S,3S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-3,10-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-7-oxo-3,4,5,6,6a,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Grundinformationen
- Standard-SMILES
C=C1[C@@H](C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC(=O)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1O- InChIKey
OMIJIBAMJHHJGP-PCDCGFFJSA-N- Summenformel
- C30H44O5
- Durchschnittliche Molmasse
- 484,7 g/mol
- Monoisotopische Masse
- 484,31887451
Überblick
(1S,3S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-3,10-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-7-oxo-3,4,5,6,6a,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has been reported in Silybum marianum with data available.
Namen und Bezeichner
- Bevorzugter Name
- (1S,3S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-3,10-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-7-oxo-3,4,5,6,6a,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
- IUPAC
- (1S,3S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-3,10-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-7-oxo-3,4,5,6,6a,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,8
- Polarare Oberfläche (TPSA)
- 94,8 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 1.030
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