methyl (4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
Grundinformationen
- Standard-SMILES
COC(=O)[C@]12CCC(C)=C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2- InChIKey
JTTNIHVXJYUFKW-HHRBCCMOSA-N- Summenformel
- C30H46O3
- Durchschnittliche Molmasse
- 454,7 g/mol
- Monoisotopische Masse
- 454,34469533
Überblick
methyl (4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate has been reported in Guaiacum officinale with data available.
Namen und Bezeichner
- Bevorzugter Name
- methyl (4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
- IUPAC
- methyl (4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6,5
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 33
- Formalladung
- 0
- Komplexität
- 914
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