基本情報
- CAS
191156-04-4- 標準SMILES
CC(C)=CCC1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](CC=C(C)C)C(C)(C)[C@@](C(=O)C(C)C)(C1=O)C3=O- InChIKey
UWZUPSXSBAFYHU-CZDCCFESSA-N- 分子式
- C30H44O5
- 平均分子量
- 484.7 g/mol
- 単同位体質量
- 484.3188745
概要
garsubellin A has been reported in Garcinia subelliptica with data available.
名称と識別子
- 優先名称
- (2S,3aS,5S,7R)-2,3,4,5,6,7-Hexahydro-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-5,9-bis(3-methyl-2-buten-1-yl)-7-(2-methyl-1-oxopropyl)-8H-3a,7-methanocycloocta(b)furan-8,10-dione
- IUPAC
- (1S,3S,8R,10S)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
名称と別名
garsubellin AGarsubelline AX76SU8XAS3191156-04-4DTXSID5010989128H-3a,7-Methanocycloocta(b)furan-8,10-dione, 2,3,4,5,6,7-hexahydro-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-5,9-bis(3-methyl-2-buten-1-yl)-7-(2-methyl-1-oxopropyl)-, (2S,3aS,5S,7R)-(1S,3S,8R,10S)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo(6.3.1.01,5)dodec-5-ene-7,12-dione(1S,3S,8R,10S)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione(2S,3aS,5S,7R)-2,3,4,5,6,7-Hexahydro-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-5,9-bis(3-methyl-2-buten-1-yl)-7-(2-methyl-1-oxopropyl)-8H-3a,7-methanocycloocta(b)furan-8,10-dione(2S,3aS,5S,7R)-2,3,4,5,6,7-Hexahydro-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-5,9-bis(3-methyl-2-buten-1-yl)-7-(2-methyl-1-oxopropyl)-8H-3a,7-methanocycloocta[b]furan-8,10-dioneRefChem:905888DTXCID801530654
名称をさらに表示
Garsubellin A [MI]UNII-X76SU8XAS3CHEMBL3436364SCHEMBL30004367
物性
構造計算による物性
- XLogP
- 6.2
- 極性表面積
- 80.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 7
- 重原子数
- 35
- 形式電荷
- 0
- 複雑度
- 1,030
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