(1R,2R,4aS,6aR,6aR,6bR,8aR,10R,11R,12aR,14aR,14bS)-1,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
Grundinformationen
- Standard-SMILES
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C\c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O- InChIKey
XKVJDMFZIZPEDG-VKPXNQELSA-N- Summenformel
- C39H56O7
- Durchschnittliche Molmasse
- 636,9 g/mol
- Monoisotopische Masse
- 636,40260413
Überblick
(1R,2R,4aS,6aR,6aR,6bR,8aR,10R,11R,12aR,14aR,14bS)-1,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid has been reported in Eriobotrya japonica with data available.
Namen und Bezeichner
- Bevorzugter Name
- (1R,2R,4aS,6aR,6aR,6bR,8aR,10R,11R,12aR,14aR,14bS)-1,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
- IUPAC
- (1R,2R,4aS,6aR,6aR,6bR,8aR,10R,11R,12aR,14aR,14bS)-1,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 8,2
- Polarare Oberfläche (TPSA)
- 124 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 46
- Formalladung
- 0
- Komplexität
- 1.240
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