(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Grundinformationen
- Standard-SMILES
C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@H]12- InChIKey
QKGPNDHWOGBRBR-SLECLDPGSA-N- Summenformel
- C30H48O6
- Durchschnittliche Molmasse
- 504,7 g/mol
- Monoisotopische Masse
- 504,34508926
Überblick
2alpha,3alpha,23,24-Tetrahydroxyurs-12-en-28-oic acid has been reported in Actinidia polygama with data available.
Namen und Bezeichner
- Bevorzugter Name
- (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
- IUPAC
- (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Datenbank-Bezeichner
- Nikkaji
- J490.630F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,5
- Polarare Oberfläche (TPSA)
- 118 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 36
- Formalladung
- 0
- Komplexität
- 942
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