Shizukaol D
Grundinformationen
- CAS
142279-42-3- Standard-SMILES
COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(CO)=C5C[C@H]5[C@H](COC(C)=O)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12- InChIKey
UEHIWILSQZCXQY-LWKKLXHHSA-N- Summenformel
- C33H38O9
- Durchschnittliche Molmasse
- 578,6 g/mol
Überblick
Shizukaol D is a triterpenoid. It has a role as a metabolite.
Namen und Bezeichner
- Bevorzugter Name
- Shizukaol D
- IUPAC
- methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
- Englischer Name
- Shizukaol D
- Summenformel
- C33H38O9
- Molmasse
- 578.66
Namen und Synonyme
Shizukaol D142279-42-3methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoatemethyl (2Z)-2-((1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo(14.7.1.02,6.02,14.08,13.010,12.017,19.020,24)tetracosa-5,16(24)-dien-23-ylidene)propanoateRefChem:182751orb1681690CHEMBL3810102SCHEMBL31750386CHEBI:69785HY-N1302TN5013AKOS040762343
Weitere Namen anzeigen
Propanoic acid, 2-[(1aR,1bS,2R,4aR,4bS,8aS,9R,9aS,10aR,10bS,10cS,11bS)-9-[(acetyloxy)methyl]-1a,1b,2,3,4a,6,8,8a,9,9a,10,10a,10b,10c,11,11b-hexadecahydro-2-hydroxy-7-(hydroxymethyl)-1b,10b-dimethyl-3,6-dioxocyclopropa[4,5]cyclopropa[4',5']cyclopent[1',2':7,8]acephenanthryleno[10a,10-b]furan-4(1H)-yl...
DA-57841FS-10343Propanoic acid, 2-[(1aR,1bS,2R,4aR,4bS,8aS,9R,9aS,10aR,10bS,10cS,11bS)-9-[(acetyloxy)methyl]-1a,1b,2,3,4a,6,8,8a,9,9a,10,10a,10b,10c,11,11b-hexadecahydro-2-hydroxy-7-(hydroxymethyl)-1b,10b-dimethyl-3,6-dioxocyclopropa[4,5]cyclopropa[4',5']cyclopent[1',2':7,8]acephenanthryleno[10a,10-b]furan-4(1H)-ylidene]-, methyl ester, (2Z)-CS-0016706H62947Q27138127
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,7
- Polarare Oberfläche (TPSA)
- 136 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 42
- Formalladung
- 0
- Komplexität
- 1.500
Physikochemische Eigenschaften
- Siedepunkt
- 780.8 · 780.8±60.0 °C(Predicted)
- Dichte
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- 12.29 · 12.29±0.70(Predicted)
Chemie und Industrie
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