(1R,4R,5S,6S,6aR,8R,9S,9aS,9bS,11aR,12S)-5,6,6a-tris(acetyloxy)-1-(furan-3-yl)-4-hydroxy-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-3-oxo-1,3,4,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl (2E)-2-methylbut-2-enoate
Grundinformationen
- CAS
1266672-74-5- Standard-SMILES
C/C=C(\C)C(=O)O[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@@]13OC(C)=O)[C@@H](O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC- InChIKey
MXZGVAUMCVGBHE-RCBKJWTRSA-N- Summenformel
- C38H46O14
- Durchschnittliche Molmasse
- 726,8 g/mol
- Monoisotopische Masse
- 726,28875614
Überblick
Trichagmalin E is a delta-lactone, a member of furans, a methyl ester, a bridged compound, an organic heteropentacyclic compound, a limonoid, an acetate ester and an enoate ester. It has a role as a plant metabolite. It is functionally related to a tiglic acid.
Namen und Bezeichner
- Bevorzugter Name
- (1R,4R,5S,6S,6aR,8R,9S,9aS,9bS,11aR,12S)-5,6,6a-tris(acetyloxy)-1-(furan-3-yl)-4-hydroxy-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-3-oxo-1,3,4,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl (2E)-2-methylbut-2-enoate
- IUPAC
- [(1S,2S,5R,6R,9R,12S,13S,14S,15R,17R,18S)-12,13,17-triacetyloxy-6-(furan-3-yl)-9-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (E)-2-methylbut-2-enoate
Namen und Synonyme
Trichagmalin ECHEBI:68365DTXSID701378556(1R,4R,5S,6S,6aR,8R,9S,9aS,9bS,11aR,12S)-5,6,6a-tris(acetyloxy)-1-(furan-3-yl)-4-hydroxy-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-3-oxo-1,3,4,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl (2E)-2-methylbut-2-enoate1266672-74-5Methyl (1R,4R,4aR,6aS,7S,7aR,9R,10S,10aS,11S,12S)-7a,10a,11-tris(acetyloxy)-4-(3-furanyl)-1,2,4,4a,5,6,6a,7,7a,8,9,10,10a,11-tetradecahydro-1-hydroxy-4a,7,9-trimethyl-10-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2-oxo-7,9-methanocyclopenta[6,7]naphtho[2,1-c]pyran-12-acetate
Datenbank-Bezeichner
- CAS
1266672-74-5- PubChem CID
- 91825564
- DTXSID
DTXSID701378556- ChEBI
CHEBI:68365
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 191 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 14
- Frei drehbare Bindungen
- 13
- Schwere Atome
- 52
- Formalladung
- 0
- Komplexität
- 1.660
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