(1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C- InChIKey
JXSVIVRDWWRQRT-BEELBYNOSA-N- Summenformel
- C30H48O5
- Durchschnittliche Molmasse
- 488,7 g/mol
- Monoisotopische Masse
- 488,35017464
Überblick
(1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has been reported in Quercus serrata with data available.
Namen und Bezeichner
- Bevorzugter Name
- (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
- IUPAC
- (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Namen und Synonyme
(1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acidUPCMLD-DP086CHEMBL278622MEGxp0_001201SCHEMBL12181437UPCMLD-DP086:001UPCMLD-DP086:002ACon1_001033NCGC00161642-01NCGC00161642-02NCGC00161642-03BRD-A75707173-001-01-6
Weitere Namen anzeigen
NCGC00161642-03_C30H48O5_Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, (2alpha,3beta,5xi,9xi,18xi)-
Datenbank-Bezeichner
- ChEMBL
CHEMBL278622
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,7
- Polarare Oberfläche (TPSA)
- 98 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 930
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