(1S,4aS,10aR)-6-[(4bS,8S,8aR)-8-carboxy-2-hydroxy-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Grundinformationen
- CAS
2785-58-2- Standard-SMILES
CC(C)c1c(O)c(-c2cc3c(c(C(C)C)c2O)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]32C)cc2c1CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C- InChIKey
ITNCNPITYLLMNG-ZFABRUEWSA-N- Summenformel
- C40H54O6
- Durchschnittliche Molmasse
- 630,9 g/mol
Überblick
(1S,4aS,10aR)-6-[(4bS,8S,8aR)-8-carboxy-2-hydroxy-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has been reported in Podocarpus neriifolius, Podocarpus macrophyllus, and Afrocarpus falcatus with data available.
Namen und Bezeichner
- Bevorzugter Name
- (1S,4aS,10aR)-6-[(4bS,8S,8aR)-8-carboxy-2-hydroxy-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
- IUPAC
- (1S,4aS,10aR)-6-[(4bS,8S,8aR)-8-carboxy-2-hydroxy-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
- Englischer Name
- 4b,4'b,5,5',6,6',7,7',8,8',8a,8'a,9,9',10,10'-Hexadecahydro-2,2'-dihydroxy-4b,4'b,8,8'-tetramethyl-1,1'-bis(1-methylethyl)-3,3'-biphenanthrene-8,8'-dicarboxylic acid
- Summenformel
- C40H54O6
- Molmasse
- 630.85
Namen und Synonyme
Macrophyllic acid4b,4'b,5,5',6,6',7,7',8a,8'a,9,9',10,10'-Tetradecahydro-2,2'-dihydroxy-4b,4'b,8,8'-tetramethyl-1,1'-bis(1-methylethyl)-3,3'-biphenanthrene-8,8'-dicarboxylic acid4b,4'b,5,5',6,6',7,7',8,8',8a,8'a,9,9',10,10'-Hexadecahydro-2,2'-dihydroxy-4b,4'b,8,8'-tetramethyl-1,1'-bis(1-methylethyl)-3,3'-biphenanthrene-8,8'-dicarboxylic acid[3,3'-Biphenanthrene]-8,8'-dicarboxylic acid, 4b,4'b,5,5',6,6',7,7',8,8',8a,8'a,9,9',10,10'-hexadecahydro-2,2'-dihydroxy-4b,4'b,8,8'-tetramethyl-1,1'-bis(1-methylethyl)-, (4bS,4'bS,8S,8'S,8aR,8'aR)-
Datenbank-Bezeichner
- CAS
2785-58-2
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 10,2
- Polarare Oberfläche (TPSA)
- 115 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 46
- Formalladung
- 0
- Komplexität
- 1.090
Physikochemische Eigenschaften
- Siedepunkt
- 723.384 · 723.384±60.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.168 · 1.168±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.268 · 4.268±0.40(predicted)
Zugehörige Reaktionen
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