Diasteltoxin B
基本情報
- 標準SMILES
CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/[C@]34OC(=O)C=C(OC)[C@@]3(C)[C@@H](/C=C/C=C/[C@H]3O[C@H]5O[C@H](CC)[C@](C)(O)[C@@]5(C)[C@H]3O)[C@@H]4c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O- InChIKey
GLGGKZWUHICGAB-CKSYNCPQSA-N- 分子式
- C46H60O14
- 平均分子量
- 837 g/mol
- 単同位体質量
- 836.3983066
概要
Diasteltoxin B is a furofuran.
名称と識別子
- 優先名称
- Diasteltoxin B
- IUPAC
- (1R,6R,7S,8R)-7-[(1E,3E)-4-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]buta-1,3-dienyl]-1-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methoxy-8-(4-methoxy-3-methyl-6-oxopyran-2-yl)-6-methyl-2-oxabicyclo[4.2.0]oct-4-en-3-one
名称と別名
Diasteltoxin BRefChem:132726(1R,6R,7S,8R)-7-((1E,3E)-4-((2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)buta-1,3-dienyl)-1-((1E,3E,5E)-6-((2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)hexa-1,3,5-trienyl)-5-methoxy-8-(4-methoxy-3-methyl-6-oxopyran-2-yl)-6-methyl-2-oxabicyclo(4.2.0)oct-4-en-3-one(1R,6R,7S,8R)-7-[(1E,3E)-4-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]buta-1,3-dienyl]-1-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methoxy-8-(4-methoxy-3-methyl-6-oxopyran-2-yl)-6-methyl-2-oxabicyclo[4.2.0]oct-4-en-3-one(1S,6S,7R,8R)-7-((1E,3E)-4-((2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)buta-1,3-dienyl)-1-((1E,3E,5E)-6-((2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)hexa-1,3,5-trienyl)-5-methoxy-8-(4-methoxy-3-methyl-6-oxopyran-2-yl)-6-methyl-2-oxabicyclo(4.2.0)oct-4-en-3-one(1S,6S,7R,8R)-7-[(1E,3E)-4-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]buta-1,3-dienyl]-1-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methoxy-8-(4-methoxy-3-methyl-6-oxopyran-2-yl)-6-methyl-2-oxabicyclo[4.2.0]oct-4-en-3-one
物性
構造計算による物性
- XLogP
- 3.4
- 極性表面積
- 189 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 14
- 回転可能結合数
- 12
- 重原子数
- 60
- 形式電荷
- 0
- 複雑度
- 2,000
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