Coronalolide methyl ester
Grundinformationen
- CAS
268214-50-2- Standard-SMILES
C=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)CC/C=C(\C)C=O)CC[C@@]35C)C[C@]4(CCC(=O)OC)[C@H]12- InChIKey
FPFAZZFTBDKRJL-PXERRMOCSA-N- Summenformel
- C31H44O5
- Durchschnittliche Molmasse
- 496,7 g/mol
- Monoisotopische Masse
- 496,3188745
Überblick
methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl]propanoate has been reported in Gardenia sootepensis, Gardenia coronaria, and Gardenia tubifera with data available.
Namen und Bezeichner
- Bevorzugter Name
- Coronalolide methyl ester
- IUPAC
- methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate
- Englischer Name
- Coronalolide methyl ester
- Summenformel
- C31H44O5
- Molmasse
- 496.68
Namen und Synonyme
Coronalolide methyl esterCoronalolide methyl este268214-50-2methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoateCHEMBL563275orb16829001H-Cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-propanoic acid, 4-[(1R,4E)-1,5-dimethyl-6-oxo-4-hexenyl]dodecahydro-3a,6a-dimethyl-10-methylene-9-oxo-, methyl ester, (1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR); NSC 680073HY-N3627NSC680073TN3705AKOS040761531FS-9691
Weitere Namen anzeigen
NSC 6800731H-Cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-propanoic acid, 4-[(1R,4E)-1,5-dimethyl-6-oxo-4-hexen-1-yl]dodecahydro-3a,6a-dimethyl-10-methylene-9-oxo-, methyl ester, (1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-
NSC-680073CS-0023961methyl 3-[[(E,1R)-1,5-dimethyl-6-oxo-hex-4-enyl]-dimethyl-methylene-oxo-[?]yl]propanoate1H-Cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-propanoic acid, 4-[(1R,4E)-1,5-dimethyl-6-oxo-4-hexenyl]dodecahydro-3a,6a-dimethyl-10-methylene-9-oxo-, methyl ester, (1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-
Datenbank-Bezeichner
- CAS
268214-50-2- PubChem CID
- 5468948
- ChEMBL
CHEMBL2308377、CHEMBL563275
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6,9
- Polarare Oberfläche (TPSA)
- 69,7 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 36
- Formalladung
- 0
- Komplexität
- 1.010
Chemie und Industrie
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