methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Grundinformationen
- Standard-SMILES
COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2- InChIKey
QHMLMONETUGTOY-LOWDKUBKSA-N- Summenformel
- C32H52O4
- Durchschnittliche Molmasse
- 500,8 g/mol
- Monoisotopische Masse
- 500,38656014
Überblick
methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has been reported in Rosa laevigata with data available.
Namen und Bezeichner
- Bevorzugter Name
- methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
- IUPAC
- methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 7,2
- Polarare Oberfläche (TPSA)
- 55,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 36
- Formalladung
- 0
- Komplexität
- 938
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