ラウリマリド
Laulimalide
基本情報
- CAS
115268-43-4- 標準SMILES
C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2- InChIKey
MSBQEQDLFWWWMV-XZZGLLCESA-N- 分子式
- C30H42O7
- 平均分子量
- 514.6 g/mol
- 単同位体質量
- 514.29305367
概要
Laulimalide is a macrolide with formula C30H42O7 that is isolated from the marine sponges, Cacospongia mycofijiensis and Hyattella sp. It has a role as an antineoplastic agent, a microtubule-stabilising agent, an antimitotic, an animal metabolite and a marine metabolite. It is a secondary allylic alcohol, a macrolide, an epoxide, a carboxylic ester and a secondary alcohol.
名称と識別子
- 優先名称
- Laulimalide
- IUPAC
- (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
- 現地名
- ラウリマリド
- 英語名
- 9,13,22-Trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one,12-[(1S,2E)-3-[(2S)-3,6-dihydro-4-methyl-2H-pyran-2-yl]-1-hydroxy-2-propen-1-yl]-7-hydroxy-3-methyl-5-methylene-,(1R,3S,7S,8S,10S,12S,15Z,18R)-
- 分子式
- C30H42O7
- 分子量
- 514.65
名称と別名
LaulimalideFijianolide B115268-43-4CHEBI:69134DTXSID10893501RefChem:152477DTXCID201323520(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-((E,1S)-1-hydroxy-3-((2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl)-3-methyl-5-methylidene-9,13,22-trioxatricyclo(16.3.1.08,10)docosa-15,19-dien-14-one(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one(1R,8R,10R,12R,15Z,18R)-7-hydroxy-12-((E,1R)-1-hydroxy-3-((2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl)-3-methyl-5-methylidene-9,13,22-trioxatricyclo(16.3.1.08,10)docosa-15,19-dien-14-one(1S,8R,10R,12R,15Z,18S)-7-hydroxy-12-((E,1R)-1-hydroxy-3-((2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl)-3-methyl-5-methylidene-9,13,22-trioxatricyclo(16.3.1.08,10)docosa-15,19-dien-14-one(1R,3S,7S,8S,10S,12S,15Z,18R)-12-[(1S,2E)-3-[(2S)-3,6-dihydro-4-methyl-2H-pyran-2-yl]-1-hydroxy-2-propen-1-yl]-7-hydroxy-3-methyl-5-methylene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
物性
構造計算による物性
- XLogP
- 3.2
- 極性表面積
- 97.8 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 7
- 回転可能結合数
- 3
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 919
物理化学的性質
- 沸点
- 710.5 · 710.5±60.0 °C(Predicted)
- 比重(密度)
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- Soluble in DMSO
- 酸解離定数(Pka)
- 12.94 · 12.94±0.20(Predicted)
関連反応
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化合物ノート
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