基本情報
- CAS
123297-94-9- 標準SMILES
CCC(C)C(=O)OC(C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(CO)[C@@H]1[C@H](O)CCC21CO1)C1=CC(=O)OC1- InChIKey
RNYBHVLREIXMCA-YTEGUBOOSA-N- 分子式
- C27H40O9
- 平均分子量
- 508.6 g/mol
- 単同位体質量
- 508.26723285
名称と識別子
- 優先名称
- Ajugamarin E 1
- IUPAC
- [2-[(1S,2R,4S,4aR,8R,8aR)-4-acetyloxy-8-hydroxy-4a-(hydroxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate
名称と別名
Ajugamarin E 1123297-94-9Butanoic acid, 2-methyl-, (1S)-2-((1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)octahydro-4-hydroxy-8a-(hydroxymethyl)-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)-1-(2,5-dihydro-5-oxo-3-furanyl)ethyl ester, (2S)-Butanoic acid, 2-methyl-, 2-(8-(acetyloxy)octahydro-4-hydroxy-8a-(hydroxymethyl)-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)-1-(2,5-dihydro-5-oxo-3-furanyl)ethyl ester, (1R-(1alpha,4beta,4abeta,5beta(S*(S*)),6alpha,8alpha,8aalpha))-DTXSID009244392-[(4R,4aR,5S,6R,8S,8aR)-8-(Acetyloxy)-4-hydroxy-8a-(hydroxymethyl)-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylbutanoate2-[8-(Acetyloxy)-4-hydroxy-8a-(hydroxymethyl)-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylbutanoate
データベース識別子
- CAS
123297-94-9- PubChem CID
- 180163
- DTXSID
DTXSID00924439
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 132 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 9
- 回転可能結合数
- 10
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 930
関連反応
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