(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-Hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Grundinformationen
- CAS
143049-26-7- Standard-SMILES
C[C@@H]1CCC2(OC1)O[C@H]1CC3C4CCC5CC([C@@]6(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
HMQLHCKDYUUVRG-GZWLYJSMSA-N- Summenformel
- C51H84O23
- Durchschnittliche Molmasse
- 1.065,2 g/mol
- Monoisotopische Masse
- 1.064,54033892
Namen und Bezeichner
- Bevorzugter Name
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-Hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- Englischer Name
- macrostemonoside A
- Summenformel
- C51H84O23
- Molmasse
- 1065.21
Namen und Synonyme
143049-26-7(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-Hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-Hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]obeta-D-Galactopyranoside, (3-beta,5alpha,25R)-spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-Tigogenin-3-O-beta-D-glucopyranosyl(1-2)(beta-D-glucopyranosyl(1-3))-beta-D-glucopyranosyl(1-4)-beta-D-galactopyranosidemacrostemonoside Aβ-D-Galactopyranoside, (3β,5α,25R)-spirostan-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,2
- Polarare Oberfläche (TPSA)
- 366 Ų
- H-Brücken-Donoren
- 14
- H-Brücken-Akzeptoren
- 23
- Frei drehbare Bindungen
- 11
- Schwere Atome
- 74
- Formalladung
- 0
- Komplexität
- 1.930
Physikochemische Eigenschaften
- Schmelzpunkt
- 275 · 275-276 °C(Solv: methanol (67-56-1); water (7732-18-5))
- Dichte
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 12.77 · 12.77±0.70(Predicted)
Zugehörige Reaktionen
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