基本情報
- 標準SMILES
CCC12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32- InChIKey
CXBGOBGJHGGWIE-KKFURDAFSA-N- 分子式
- C25H32N2O6
- 平均分子量
- 456.5 g/mol
概要
See also: Vindoline (annotation moved to).
名称と識別子
- 優先名称
- Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12beta,19alpha)-
- IUPAC
- methyl (1R,9R,10S,11R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
名称と別名
Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12beta,19alpha)-CHEMBL526546SCHEMBL29713444EX-A7779KCXBGOBGJHGGWIE-KKFURDAFSA-NAKOS032440830methyl acetoxy-ethyl-hydroxy-methoxy-methyl-[?]carboxylate(3a1R,4R,5S,5aR,10bR)-methyl 4-acetoxy-3a-ethyl-5-hydroxy-8-methoxy-6-methyl-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylateMethyl (1R,9R,10S,11R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylateMethyl 4-(acetyloxy)-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate
データベース識別子
- CAS
2182-14-1- PubChem CID
- 16596
- ChEMBL
CHEMBL526546
物性
構造計算による物性
- XLogP
- 1.3
- 極性表面積
- 88.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 8
- 回転可能結合数
- 6
- 重原子数
- 33
- 形式電荷
- 0
- 複雑度
- 864
関連反応
5 件
関連ノート
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