基本情報
- CAS
113855-37-1- 標準SMILES
C[C@@H]1CC[C@H]2C(=C[C@@H](O)[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)O)C1- InChIKey
MRKCPMGQBNMKTA-GBRHIFDWSA-N- 分子式
- C19H32O5
- 平均分子量
- 340.5 g/mol
- 単同位体質量
- 340.22497412
概要
3alpha-hydroxy-3,5-dihydromonacolin L acid is a polyketide obtainbed by allylic hydroxylation of dihydromonacolin L acid at the 3alpha-position. It has a role as an Aspergillus metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a carbobicyclic compound. It is functionally related to a dihydromonacolin L acid. It is a conjugate acid of a 3alpha-hydroxy-3,5-dihydromonacolin L carboxylate.
名称と識別子
- 優先名称
- 3alpha-hydroxy-3,5-dihydromonacolin L acid
- IUPAC
- (3R,5R)-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
- 英語名
- 3-hydroxy-3,5-dihydromonacolin L
- 分子式
- C19H32O5
- 分子量
- 340.45
名称と別名
3alpha-hydroxy-3,5-dihydromonacolin L acid113855-37-1(3r,5r)-3,5-dihydroxy-7-[(1r,2r,3s,6r,8ar)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]heptanoic acid3-Hydroxy-3,5-dihydromonacolin L3-ADML(3R,5R)-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acidCHEBI:82972DTXSID009212213 alpha-hydroxy-3,5-dihydromonacolin LC20852Q27156514(3R,5R)-7-[(1R,2R,3S,6R,8aR)-3-Hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
名称をさらに表示
1-Naphthaleneheptanoic acid, 1,2,3,5,6,7,8,8a-octahydro-β,δ,3-trihydroxy-2,6-dimethyl-, [1R-[1α(βR*,δR*),2α,3β,6β,8aα]]- (9CI)
3,5-dihydroxy-7-(3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)heptanoic acid
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 98 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 5
- 回転可能結合数
- 7
- 重原子数
- 24
- 形式電荷
- 0
- 複雑度
- 461
物理化学的性質
- 沸点
- 567.2 · 567.2±45.0 °C(Predicted)
- 比重(密度)
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 4.31 · 4.31±0.10(Predicted)
関連反応
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化合物ノート
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