基本情報
- CAS
35321-80-3- 標準SMILES
CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@]32[C@@H]14- InChIKey
OKIKYYZNNZCZRX-UWGUCYGSSA-N- 分子式
- C25H34O9
- 平均分子量
- 478.5 g/mol
- 単同位体質量
- 478.22028266
概要
simalikalactone D has been reported in Leitneria floridana, Quassia amara, and other organisms with data available.
名称と識別子
- 優先名称
- (+)-Simalikalactone D
- IUPAC
- [(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate
名称と別名
Simalikalactone DSimalikilactone D(+)-Simalikalactone D35321-80-37X8H7357FUNSC-266494NSC266494((1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-en-3-yl) (2R)-2-methylbutanoate(1S,7R,7aS)-1-((1R)-2-carboxy-1-methyl-ethyl)-5-(((1S,4S)-2,2-dimethyl-7-oxabicyclo(2.2.1)heptan-4-yl)methyl)-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid[(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoateRefChem:905483CHEBI:66486
名称をさらに表示
Picras-3-ene-2,16-dione, 13,20-epoxy-1,11,12-trihydroxy-15-(2-methyl-1-oxobutoxy)-, (11beta)-OKIKYYZNNZCZRX-UWGUCYGSSA-SCHEMBL1276685DTXSID40956754C08783(trihydroxy-trimethyl-dioxo-[?]yl) (2R)-2-methylbutanoate1,11,12-Trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl 2-methylbutanoate(1beta,11beta,12alpha,15beta)-13,20-Epoxy-1,11,12-trihydroxy-15-[(2R)-2-methyl-1-oxobutoxy]picras-3-ene-2,16-dione
物性
構造計算による物性
- XLogP
- 0.6
- 極性表面積
- 140 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 9
- 回転可能結合数
- 4
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 975
関連反応
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