[(3S,5S,6S,8S,10S,13R,14S,17R)-6-hydroxy-17-[(2R,5R)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Grundinformationen
- Standard-SMILES
CC(C)[C@@H](O)C(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@]12C- InChIKey
IHQIOLHBRTWRPG-PSLJBPJHSA-N- Summenformel
- C27H44O7S
- Durchschnittliche Molmasse
- 512,7 g/mol
- Monoisotopische Masse
- 512,28077475
Überblick
[(3S,5S,6S,8S,10S,13R,14S,17R)-6-hydroxy-17-[(2R,5R)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has been reported in Aphelasterias japonica with data available.
Namen und Bezeichner
- Bevorzugter Name
- [(3S,5S,6S,8S,10S,13R,14S,17R)-6-hydroxy-17-[(2R,5R)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
- IUPAC
- [(3S,5S,6S,8S,10S,13R,14S,17R)-6-hydroxy-17-[(2R,5R)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,1
- Polarare Oberfläche (TPSA)
- 130 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 953
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