基本情報
- CAS
27773-32-6- 標準SMILES
COC(=O)C1=CN2CCc3c([nH]c4ccccc34)C2(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12- InChIKey
SHKMVIVFLHPOSB-UHFFFAOYSA-N- 分子式
- C31H32N4O2
- 平均分子量
- 492.6 g/mol
- 単同位体質量
- 492.25252628
概要
Roxburghine has been reported in Cassia roxburghii with data available.
名称と識別子
- 優先名称
- Roxburghine
- IUPAC
- methyl 2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate
名称と別名
RoxburghineRoxburghinRoxburghine DRoxburghin DDTXSID0031481627773-32-6Bisindolo[2',3':3,4]pyrido[2,1-a:2',1'-g][2,7]naphthyridine-7-carboxylic acid, 5,5b,6,6a,10,11,16,16b,16c,17,19,20-dodecahydro-16b-methyl-, methyl ester, [5bR-(5b.alpha.,6a.beta.,16b.beta.,16c.alpha.)]-methyl 2-methyl-4,14,21,31-tetrazaoctacyclo(15.15.0.02,14.03,11.05,10.019,31.020,28.022,27)dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylatemethyl 2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylateRefChem:179983DTXCID40265939Bisindolo(2',3':3,4)pyrido(2,1-a:2',1'-g)(2,7)naphthyridine-7-carboxylic acid, 5,5b,6,6a,10,11,16,16b,16c,17,19,20-dodecahydro-16b-methyl-, methyl ester, (5bR-(5balpha,6abeta,16bbeta,16calpha))-
名称をさらに表示
SHKMVIVFLHPOSB-UHFFFAOYSA-NROXBURGHINE A30908-03-3ROXBURGHINEAROXBURGHINE CSCHEMBL29365243NSC288729NSC-288729
物性
構造計算による物性
- XLogP
- 4.4
- 極性表面積
- 64.4 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 2
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 969
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
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