Chlororepdiolide
基本情報
- CAS
106566-98-7- 標準SMILES
C=C(C)C(=O)O[C@H]1CC(=C)[C@@H]2[C@@H](O)[C@H](O)[C@](O)(CCl)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21- InChIKey
ADYLGDMJIHJMCB-SQBHYDKLSA-N- 分子式
- C19H23ClO7
- 平均分子量
- 398.8 g/mol
- 単同位体質量
- 398.1132308
概要
Chlororepdiolide has been reported in Rhaponticum repens with data available.
名称と識別子
- 優先名称
- Chlororepdiolide
- IUPAC
- [(3aR,4S,6aR,7R,8S,9S,9aS,9bS)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
名称と別名
Chlororepdiolide106566-98-7[(3aR,4S,6aR,7R,8S,9S,9aS,9bS)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate2-Propenoic acid, 2-methyl-, 9-(chloromethyl)dodecahydro-7,8,9-trihydroxy-3,6-bis(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,6aalpha,7alpha,8beta,9alpha,9aalpha,9bbeta))-((3aR,4S,6aR,7R,8S,9S,9aS,9bS)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-4-yl) 2-methylprop-2-enoateRefChem:125510Cebellin E(3ar,4s,6ar,7r,8s,9s,9as,9bs)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-methylprop-2-enoateDTXSID609100359-(Chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-methylprop-2-enoate
データベース識別子
- CAS
106566-98-7- PubChem CID
- 184678
- DTXSID
DTXSID60910035
物性
構造計算による物性
- XLogP
- 0.7
- 極性表面積
- 113 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 7
- 回転可能結合数
- 4
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 732
関連反応
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