基本情報
- CAS
1674-44-8- 標準SMILES
C[C@H]1O[C@H](C)[C@H]2O[C@@]3(O)CC(=O)c4c(O)c5c6c7c8c9c(c(O)c1c2c9c3c47)C(=O)C[C@]8(O)O[C@@H]6[C@@H](C)O[C@@H]5C- InChIKey
HNUPXDLGAHSVEQ-YSPTYUJLSA-N- 分子式
- C30H26O10
- 平均分子量
- 546.5 g/mol
- 単同位体質量
- 546.15259702
概要
Xanthoaphin is the product from the treatment of protoaphin aglucone with protoaphin dehydratase (EC 4.2.1.73). It is an organic polycyclic compound and a hemiketal. It is a conjugate acid of a xanthoaphin(1-).
名称と識別子
- 優先名称
- Xanthoaphin
- IUPAC
- (7R,9R,10S,12S,18R,20R,21S,23S)-12,16,23,30-tetrahydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(28),2,4(27),5,15,17(29),26(30)-heptaene-14,25-dione
名称と別名
XanthoaphinXanthoaphin fbxanthoaphin-fb1674-44-8CHEBI:18073DTXSID20331424(1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,7,11a,14-tetrahydroxy-1,3,8,10-tetramethyl-1,3,3a,4a,5,8,10,10a,11a,12-decahydro-6H,13H-2,4,9,11-tetraoxadibenzo[bc,kl]coronene-6,13-dione(1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,7,11a,14-tetrahydroxy-1,3,8,10-tetramethyl-1,3,3a,4a,5,8,10,10a,11a,12-decahydro-6H,13H-2,4,9,11-tetraoxadibenzo(bc,kl)coronene-6,13-dioneRefChem:195121DTXCID70282518C01863(7R,9R,10S,12S,18R,20R,21S,23S)-12,16,23,30-tetrahydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(28),2,4(27),5,15,17(29),26(30)-heptaene-14,25-dione
名称をさらに表示
Q27102803(1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,7,11a,14-Tetrahydroxy-1,3,8,10-tetramethyl-1,3,3a,4a,5,8,10,10a,11a,12-decahydro-6H,13H-pyrano[5'',4'',3'':1',8'][2]benzopyrano[3',4',5',6':5,10,4]anthra[1,9,8-cdef]pyrano[3,4,5-ij][2]benzopyran-6,13-dione
物性
構造計算による物性
- XLogP
- 1.4
- 極性表面積
- 152 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 10
- 回転可能結合数
- 0
- 重原子数
- 40
- 形式電荷
- 0
- 複雑度
- 1,100
関連反応
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