Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-((3beta,5alpha,7beta,12R,19alpha)-1,2-didehydro-7-ethyl-7-hydroxy-3-(methoxycarbonyl)-20,21-dinoraspidospermidin-3-yl)-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12R,19alpha)-
基本情報
- CAS
101156-37-0- 標準SMILES
CC[C@]1(O)C[C@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C3=Nc4ccccc4[C@@]34CCN(C1)[C@@H]24- InChIKey
OIEHBMGNXBKBNV-MRAFOVRVSA-N- 分子式
- C46H56N4O9
- 平均分子量
- 809 g/mol
- 単同位体質量
- 808.40472938
名称と識別子
- 優先名称
- Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-((3beta,5alpha,7beta,12R,19alpha)-1,2-didehydro-7-ethyl-7-hydroxy-3-(methoxycarbonyl)-20,21-dinoraspidospermidin-3-yl)-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12R,19alpha)-
- IUPAC
- methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12R,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
名称と別名
101156-37-0Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(3beta,5alpha,7beta,12R,19alpha)-1,2-didehydro-7-ethyl-7-hydroxy-3-(methoxycarbonyl)-20,21-dinoraspidospermidin-3-yl]-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12R,19alpha)-Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-((3beta,5alpha,7beta,12R,19alpha)-1,2-didehydro-7-ethyl-7-hydroxy-3-(methoxycarbonyl)-20,21-dinoraspidospermidin-3-yl)-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12R,19alpha)-RefChem:320232SCHEMBL10749914DTXSID401098026Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(3I(2),5I+/-,7I(2),12R,19I+/-)-1,2-didehydro-7-ethyl-7-hydroxy-3-(methoxycarbonyl)-20,21-dinoraspidospermidin-3-yl]-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2I(2),3I(2),4I(2),5I+/-,12R,19I+/-)-
データベース識別子
- CAS
101156-37-0- PubChem CID
物性
構造計算による物性
- XLogP
- 3
- 極性表面積
- 151 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 13
- 回転可能結合数
- 10
- 重原子数
- 59
- 形式電荷
- 0
- 複雑度
- 1,840
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