(2R,4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-2,6a,9,9,12a-pentamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Grundinformationen
- Standard-SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7C[C@](C)(CO)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@@H]5CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
IQYCTFZPKCGQBS-CMHDGEJMSA-N- Summenformel
- C40H64O12
- Durchschnittliche Molmasse
- 736,9 g/mol
- Monoisotopische Masse
- 736,43977749
Überblick
IQYCTFZPKCGQBS-CMHDGEJMSA-N has been reported in Eleutherococcus senticosus with data available.
Namen und Bezeichner
- Bevorzugter Name
- (2R,4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-2,6a,9,9,12a-pentamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
- IUPAC
- (2R,4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-2,6a,9,9,12a-pentamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Namen und Synonyme
CHEMBL503120
Datenbank-Bezeichner
- ChEMBL
CHEMBL503120
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 196 Ų
- H-Brücken-Donoren
- 7
- H-Brücken-Akzeptoren
- 12
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 52
- Formalladung
- 0
- Komplexität
- 1.390
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