3-O-Trans-P-Coumaroyltormentic Acid
Grundinformationen
- CAS
121064-78-6- Standard-SMILES
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O- InChIKey
BZORLJPADUHVJE-QWBBESJSSA-N- Summenformel
- C39H54O7
- Durchschnittliche Molmasse
- 634,8 g/mol
- Monoisotopische Masse
- 634,38695406
Überblick
3-O-trans-p-coumaroyltormentic acid is a triterpenoid. It has a role as a metabolite.
Namen und Bezeichner
- Bevorzugter Name
- 3-O-Trans-P-Coumaroyltormentic Acid
- IUPAC
- (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- Englischer Name
- 3-O-trans-p-CouMaroyltorMentic acid
- Summenformel
- C39H54O7
- Molmasse
- 634.85
Namen und Synonyme
3-O-trans-p-coumaroyltormentic acid121064-78-6(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidRefChem:951843-O-trans-p-Coumaroyltormentate3-O-p-Coumaroyltormentic acid3-O-p-coumaroyltormenic acidCHEMBL589522orb1683570SCHEMBL29649785CHEBI:69745
Weitere Namen anzeigen
3-O-trans-p-CoumaroyltormenticaciUrs-12-en-28-oic acid, 2,19-dihydroxy-3-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-, (2α,3β)-
GLXC-16260HY-N1864WEA06478TN2977AKOS040761117F93991Q27138089(1R,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,11-dihydroxy-10-(((E)-3-(4-hydroxyphenyl)acryloyl)oxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 7,3
- Polarare Oberfläche (TPSA)
- 124 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 46
- Formalladung
- 0
- Komplexität
- 1.290
Physikochemische Eigenschaften
- Schmelzpunkt
- 245 · 245-247 °C(Solv: methanol (67-56-1))
- Siedepunkt
- 745.5 · 745.5±60.0 °C(Predicted)
- Dichte
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- Löslichkeit
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- Aggregatzustand
- Powder
- pka
- 4.45 · 4.45±0.70(Predicted)
Chemie und Industrie
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