基本情報
- CAS
128450-78-2- 標準SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]12- InChIKey
MLCOOYQKNSDMRD-HRNXZSIZSA-N- 分子式
- C31H34O13
- 平均分子量
- 614.6 g/mol
- 単同位体質量
- 614.19994113
概要
Arborside A has been reported in Nyctanthes arbor-tristis with data available.
名称と識別子
- 優先名称
- Arborside A
- IUPAC
- methyl (1S,4aS,5S,6R,7R,7aR)-5,6-dibenzoyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
名称と別名
Arborside A128450-78-2DTXSID60155904Cyclopenta(c)pyran-4-carboxylic acid, 5,6-bis(benzoyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,5S,6R,7R,7aR)-methyl (1S,4aS,5S,6R,7R,7aR)-5,6-dibenzoyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylateMethyl (1S,4as,5S,6R,7R,7ar)-5,6-bis(benzoyloxy)-7-methyl-1-(((2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acidMethyl (1S,4as,5S,6R,7R,7ar)-5,6-bis(benzoyloxy)-7-methyl-1-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acidmethyl (1S,4aS,5S,6R,7R,7aR)-5,6-dibenzoyloxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylateRefChem:113736DTXCID3078395Methyl (1S,4aS,5S,6R,7R,7aR)-5,6-bis(benzoyloxy)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 188 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 13
- 回転可能結合数
- 11
- 重原子数
- 44
- 形式電荷
- 0
- 複雑度
- 1,050
関連反応
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