3alpha-Akebonoic acid
Grundinformationen
- CAS
104777-61-9- Standard-SMILES
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
XWVVPZWKCNXREE-WPLIZOQJSA-N- Summenformel
- C29H44O3
- Durchschnittliche Molmasse
- 440,7 g/mol
- Monoisotopische Masse
- 440,32904526
Überblick
(4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid has been reported in Akebia trifoliata and Stauntonia hexaphylla with data available.
Namen und Bezeichner
- Bevorzugter Name
- 3alpha-Akebonoic acid
- IUPAC
- (4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- Englischer Name
- 3alpha-Akeboic acid
- Summenformel
- C29H44O3
- Molmasse
- 440.66
Namen und Synonyme
3alpha-Akebonoic acid3alpha-Akeboic acid104777-61-93|A-Akebonoic acid3-Epiakebonoic acid(4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid3| cent-Akebonoic acid30-Noroleana-12,20(29)-dien-28-oic acid,3-hydroxy-,(3alpha)-HY-N1820AKOS032961712DA-49562FS-10101
Weitere Namen anzeigen
3αAkebonoic acid3α Akebonoic acid3α-Akebonoic Acid30-Noroleana-12,20(29)-dien-28-oic acid, 3-hydroxy-, (3α)-(3alpha)-3-Hydroxy-30-noroleana-12,20(29)-dien-28-oic acid
CS-0017674
Datenbank-Bezeichner
- CAS
104777-61-9- PubChem CID
- 91895432
- Nikkaji
- J692.262G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6,2
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 32
- Formalladung
- 0
- Komplexität
- 885
Physikochemische Eigenschaften
- Siedepunkt
- 556.63 · 556.630±50.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.12 · 1.120±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- Löslichkeit
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- Aggregatzustand
- Powder
- pka
- 4.519 · 4.519±0.70(predicted)
Chemie und Industrie
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