基本情報
- CAS
27934-98-1- 標準SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)CC[C@]12O- InChIKey
RWMXKBUPLSNIJL-BHBNKKJBSA-N- 分子式
- C17H26O11
- 平均分子量
- 406.4 g/mol
- 単同位体質量
- 406.14751164
概要
Ipolamiide is a terpene glycoside.
名称と識別子
- 優先名称
- Ipolamiide
- IUPAC
- methyl (1S,4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
名称と別名
Ipolamiide27934-98-1TarphetalinNSC-729640methyl (1S,4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate0L71794JC8methyl (1S,4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,5,6,7a-tetrahydrocyclopenta(c)pyran-4-carboxylatemethyl (1S,4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-1,5,6,7a-tetrahydrocyclopenta(c)pyran-4-carboxylatemethyl (1S,4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylateRefChem:148641C09784AC1L9CSQ
名称をさらに表示
CHEBI:5954SCHEMBL20476536DTXSID10950623Q27106941CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-4A,7-DIHYDROXY-7-METHYL-, METHYL ESTER, (1S,4AR,7S,7AR)-Methyl (1S,4aR,7S,7aR)-1-(beta-D-glucopyranosyloxy)-4a,7-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylateMethyl 1-(hexopyranosyloxy)-4a,7-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
データベース識別子
- CAS
27934-98-1- PubChem CID
- 442425
- DTXSID
DTXSID10950623- ChEBI
CHEBI:5954- UNII
- 0L71794JC8
- Nikkaji
- J39.991D
物性
構造計算による物性
- XLogP
- -2.2
- 極性表面積
- 175 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 11
- 回転可能結合数
- 5
- 重原子数
- 28
- 形式電荷
- 0
- 複雑度
- 639
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