Vepaol
Grundinformationen
- CAS
103708-07-2- Standard-SMILES
C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5O[C@H](OC)C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32- InChIKey
HAIAPLNAMFKNPR-CMRNRKAMSA-N- Summenformel
- C36H48O17
- Durchschnittliche Molmasse
- 752,8 g/mol
- Monoisotopische Masse
- 752,28915008
Überblick
Vepaol is a methyl ester, a tertiary alcohol, an epoxide, a secondary alcohol, 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
- Vepaol
- IUPAC
- dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,4S,6R,8S,9R,11S)-2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
Namen und Synonyme
VEPAOLCHEBI:67301dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,4S,6R,8S,9R,11S)-2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylatedimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-(acetyloxy)-3,5-dihydroxy-4-[(1aR,2S,3aR,5S,6aS,7S,7aS)-6a-hydroxy-5-methoxy-7a-methylhexahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylatedimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-((1S,2S,4S,6R,8S,9R,11S)-2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo(6.3.1.02,6.09,11)dodecan-9-yl)-6-methyl-14-((E)-2-methylbut-2-enoyl)oxy-3,9-dioxatetracyclo(6.6.1.01,5.011,15)pentadecane-4,11-dicarboxylatedimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-(acetyloxy)-3,5-dihydroxy-4-((1aR,2S,3aR,5S,6aS,7S,7aS)-6a-hydroxy-5-methoxy-7a-methylhexahydro-2,7-methanofuro(2,3-b)oxireno(e)oxepin-1a(2H)-yl)-4-methyl-8-(((2E)-2-methylbut-2-enoyl)oxy)octahydro-1H-naphtho(1,8a-c:4,5-b'c')difuran-5,10a(8H)-dicarboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,7
- Polarare Oberfläche (TPSA)
- 225 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 17
- Frei drehbare Bindungen
- 11
- Schwere Atome
- 53
- Formalladung
- 0
- Komplexität
- 1.670
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