Andilesin A
Grundinformationen
- CAS
60451-43-6- Standard-SMILES
CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC[C@]13C[C@]4(C)C(=O)[C@](C)(C[C@@H]21)[C@]31COC(=O)[C@H]1[C@H]4O- InChIKey
SJSNDUDHAXBERS-ABGUQTIISA-N- Summenformel
- C25H32O6
- Durchschnittliche Molmasse
- 428,5 g/mol
- Monoisotopische Masse
- 428,21988874
Überblick
Andilesin A is a meroterpenoid with formula C25H32O6. It is isolated from the fungus Aspergillus stellatus. It has a role as a marine metabolite and an Aspergillus metabolite. It is a secondary alcohol, a gamma-lactone, a cyclic ketone, an epsilon-lactone, an organic heterohexacyclic compound and a meroterpenoid.
Namen und Bezeichner
- Bevorzugter Name
- Andilesin A
- IUPAC
- (1S,4R,10R,11S,13R,15S,16R,17R,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19-dioxahexacyclo[13.6.1.01,11.04,10.013,21.017,21]docos-8-ene-7,14,18-trione
- Englischer Name
- Andilesin
- Summenformel
- C25H32O6
- Molmasse
- 428.52
Namen und Synonyme
andilesin AAndilesinDihydroandibeninUNII-KR1MLA877FKR1MLA877F60451-43-65,14a-Methano-1H,14ah-furo(3',4':4b,5)fluoreno(2,1-C)oxepin-3,6,10(3ah)-trione, 4,5,6a,7,7a,7b,12,12a,13,14-decahydro-4-hydroxy-5,6a,7b,12,12-pentamethyl-, (3aR,4R,5S,6aR,7aS,7bR,12aR,14aS,14bR)-5,15-Methano-1H,3H,11H-furo(3',4':3a,4)indeno(1,7a-g)(2)benzoxepin-3,11,16-trione, 3a,4,5,6,7,8,8a,9,13a,13b,14,15-dodecahydro-4-hydroxy-5,9,9,13a,15-pentamethyl-, (3aR,4R,5S,6aS,8aR,13aR,13bS,15R,15aR)-(1S,4R,10R,11S,13R,15S,16R,17R,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19-dioxahexacyclo[13.6.1.01,11.04,10.013,21.017,21]docos-8-ene-7,14,18-trione(3Ar-(3aalpha,4beta,5alpha,6abeta,7aalpha,7balpha,12abeta,14aalpha,14br*))-4,5,6a,7,7a,7b,12,12a,13,14-decahydro-4-hydroxy-5,6a,7b,12,12-pentamethyl-5,14a-methano-1H,14ah-furo(3',4':4b,5)fluoreno(2,1-C)oxepin-3,6,10(3ah)-trione(3AR-(3A.ALPHA.,4.BETA.,5.ALPHA.,6A.BETA.,7A.ALPHA.,7B.ALPHA.,12A.BETA.,14A.ALPHA.,14BR*))-4,5,6A,7,7A,7B,12,12A,13,14-DECAHYDRO-4-HYDROXY-5,6A,7B,12,12-PENTAMETHYL-5,14A-METHANO-1H,14AH-FURO(3',4':4B,5)FLUORENO(2,1-C)OXEPIN-3,6,10(3AH)-TRIONE
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 89,9 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 31
- Formalladung
- 0
- Komplexität
- 982
Physikochemische Eigenschaften
- Siedepunkt
- 635.7 · 635.7±55.0 °C(Predicted)
- Dichte
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 13.49 · 13.49±0.70(Predicted)
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