基本情報
- CAS
128700-84-5- 標準SMILES
C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@H](C)C[C@H]2OC(=O)C(=C)[C@H]12- InChIKey
HBRKQMNFEIZZOU-AGKHZPTMSA-N- 分子式
- C21H28O7
- 平均分子量
- 392.4 g/mol
- 単同位体質量
- 392.18350323
概要
Lychnostatin 2 is a cyclic ketone, an acetate ester and a germacranolide. It has a role as a metabolite and an antineoplastic agent.
名称と識別子
- 優先名称
- 2-Propenoic acid, 2-methyl-, (3aS,4S,6R,10S,11aR)-6-(acetyloxy)dodecahydro-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca(b)furan-4-yl ester
- IUPAC
- [(3aS,4S,6R,10S,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
- 英語名
- lychnostatin 2
- 分子式
- C21H28O7
- 分子量
- 392.44
名称と別名
Lychnostatin 2128700-84-5[(3aS,4S,6R,10S,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoateCHEBI:66602DTXSID30155971(3aS,4S,6R,10S,11aR)-6-(acetyloxy)-6,10-dimethyl-3-methylidene-2,7-dioxododecahydrocyclodeca[b]furan-4-yl 2-methylprop-2-enoate2-Propenoic acid, 2-methyl-, 6-(acetyloxy)dodecahydro-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca(b)furan-4-yl ester, (3aS-(3aR*,4R*,6S*,10R*,11aS*))-((3aS,4S,6R,10S,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca(b)furan-4-yl) 2-methylprop-2-enoate(3aS,4S,6R,10S,11aR)-6-(acetyloxy)-6,10-dimethyl-3-methylidene-2,7-dioxododecahydrocyclodeca(b)furan-4-yl 2-methylprop-2-enoateRefChem:910240DTXCID90784622-Propenoic acid, 2-methyl-, (3aS,4S,6R,10S,11aR)-6-(acetyloxy)dodecahydro-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca(b)furan-4-yl ester
名称をさらに表示
2-Propenoic acid, 2-methyl-, (3aS,4S,6R,10S,11aR)-6-(acetyloxy)dodecahydro-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca[b]furan-4-yl ester
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 96 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 7
- 回転可能結合数
- 5
- 重原子数
- 28
- 形式電荷
- 0
- 複雑度
- 722
物理化学的性質
- 沸点
- 526.6 · 526.6±50.0 °C(Predicted)
- 比重(密度)
- 1.17 · 1.17±0.1 g/cm3(Predicted)
化学と産業
サプライヤー1 社
济南思考化学有限公司0531-0000 · [email protected]
補足説明
定義ChEBI: A germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity.
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…