methyl (4aS,6aS,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Grundinformationen
- Standard-SMILES
COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)C[C@H](O)[C@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2- InChIKey
OTDUGESKRJHFHR-UEIGOQARSA-N- Summenformel
- C31H50O4
- Durchschnittliche Molmasse
- 486,7 g/mol
- Monoisotopische Masse
- 486,37091008
Überblick
methyl (4aS,6aS,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has been reported in Melissa officinalis with data available.
Namen und Bezeichner
- Bevorzugter Name
- methyl (4aS,6aS,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- methyl (4aS,6aS,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6,8
- Polarare Oberfläche (TPSA)
- 66,8 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 934
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