10-Hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
Grundinformationen
- CAS
24480-45-3- Standard-SMILES
CC1(C(=O)O)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(O)C(C)(C)C1CC4- InChIKey
BHVJSLPLFOAMEV-UHFFFAOYSA-N- Summenformel
- C30H48O3
- Durchschnittliche Molmasse
- 456,7 g/mol
- Monoisotopische Masse
- 456,3603454
Überblick
10-Hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid has been reported in Bryonia dioica and Lagenaria with data available.
Namen und Bezeichner
- Bevorzugter Name
- 10-Hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
- IUPAC
- 10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
- Englischer Name
- bryonolic acid
- Summenformel
- C30H48O3
- Molmasse
- 456.71
Namen und Synonyme
NSC660308ZAA4804510-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acidB0005-17616210-Hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydro-2-picenecarboxylic acidBryolic acidbryonolic acidUNII-J7YR6A878IUNII-J7YR6A878I|||20-epi-Bryonolic acid3beta-Hydroxy-D-C-friedoolean-8-en-29-oic acid(20R)-3β-Hydroxy-D:C-friedoolean-8-en-29-oic acidD:C-Friedoolean-8-en-29-oic acid, 3-hydroxy-, (3beta,20beta)-
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26-Norolean-8-en-29-oicacid, 3-hydroxy-13-methyl-, (3b,13a,14b,20b)-26-Norolean-8-en-29-oic acid, 3-hydroxy-13-methyl-, (3β,13α,14β,20β)-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 7,2
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 33
- Formalladung
- 0
- Komplexität
- 902
Experimentelle und physikochemische Eigenschaften
Melting Point300 - 303 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 303.5 °C · 303.5 °C
- Siedepunkt
- 553.3 · 553.3±50.0 °C(Predicted)
- Dichte
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- Löslichkeit
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- Aggregatzustand
- Powder
- pka
- 4.79 · 4.79±0.70(Predicted)
- Farbe
- White to off-white
- Kosmetik-Inhaltsstoffe Funktionen
- SKIN CONDITIONING - EMOLLIENT
- LogP
- 8.404 · 8.404 (est)
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
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