1,10,11-Trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Grundinformationen
- CAS
89786-84-5- Standard-SMILES
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1(C)O- InChIKey
YCOKATFNRPZIIU-UHFFFAOYSA-N- Summenformel
- C30H48O6
- Durchschnittliche Molmasse
- 504,7 g/mol
- Monoisotopische Masse
- 504,34508925
Überblick
Myrianthic acid has been reported in Actinidia chinensis with data available.
Namen und Bezeichner
- Bevorzugter Name
- 1,10,11-Trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- IUPAC
- 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- Englischer Name
- 2α,3α,19,24-Tetrahydroxyurs-12-en-28-oic acid
- Summenformel
- C30H48O6
- Molmasse
- 504.7
Namen und Synonyme
1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid3beta-Myrianthic acidMEGxp0_000692SCHEMBL17584882VCA86878FM165769PD197606(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidMyrianthic acid19alpha-hydroxyasiatic acid2α,3α,19,24-Tetrahydroxyurs-12-en-28-oic acid2alpha,3alpha,19alpha,23-Tetrahydroxyurs-12-en-28-oic acid
Weitere Namen anzeigen
Urs-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, (2α,3α,4α)-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,3
- Polarare Oberfläche (TPSA)
- 118 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 36
- Formalladung
- 0
- Komplexität
- 978
Experimentelle und physikochemische Eigenschaften
Melting Point126 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 300 ℃ · >300℃
- Siedepunkt
- 639.3 · 639.3±55.0 °C(Predicted)
- Dichte
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 4.46 · 4.46±0.70(Predicted)
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Ergänzende Hinweise
DefinitionChEBI: A pentacyclic triterpenoid that is asiatic acid substituted by a hydroxy group at position 19. It has been isolated from the leaves of Rosa laevigata.
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