4'-O-demethylsordarin
基本情報
- CAS
178970-49-5- 標準SMILES
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@]13C(=O)O- InChIKey
YTWDSZAPPKUSFS-OIAXQXJYSA-N- 分子式
- C26H38O8
- 平均分子量
- 478.6 g/mol
- 単同位体質量
- 478.25666817
概要
4'-O-demethylsordarin is a tetracyclic diterpenoid consisting of sordaricin in which the primary hydroxy hydrogen has been replaced by a 6-deoxy-beta-D-altropyranosyl group. It has a role as a fungal metabolite. It is an aldehyde, a glycoside, a bridged compound, a 3-oxo monocarboxylic acid, a tetracyclic diterpenoid and a monosaccharide derivative. It is a conjugate acid of a 4'-O-demethylsordarin(1-).
名称と識別子
- 優先名称
- 4'-O-demethylsordarin
- IUPAC
- (1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
名称と別名
4'-O-demethylsordarin(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid178970-49-54'-Demethylsordarin4'-O-demethyl sordarinCHEBI:140297DTXSID701098756(1R,3aR,4S,4aR,7R,7aR,8aS)-8a-[[(6-Deoxy-I(2)-D-altropyranosyl)oxy]methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-1,4-methano-s-indacene-3a(1H)-carboxylic acid(1R,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-beta-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid8-[((3S,5S,2R,4R,6R)-3,4,5-Trihydroxy-6-methylperhydropyran-2-yloxy)methyl](1S,8S,12S,5R,9R)-1-formyl-5-methyl-10-(methylethyl)tetracyclo[7.4.0.0<2,6>.0<8,12>]tridec-10-ene-9-carboxylic acidformyl-isopropyl-methyl-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl][?]carboxylic acid
データベース識別子
- CAS
178970-49-5- PubChem CID
- 499861
- DTXSID
DTXSID701098756
物性
構造計算による物性
- XLogP
- 1
- 極性表面積
- 134 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 8
- 回転可能結合数
- 6
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 901
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