基本情報
- CAS
5754-59-6- 標準SMILES
COC1=CC2C(C=C1O)CCN(C(=O)c1ccc3c(c1)OCCOCCOc1cc(C(=O)N4CCc5cc(O)c(OC)cc5C4C)ccc1OCCOCCO3)C2C- InChIKey
XOLZUPYPIFWWOF-UHFFFAOYSA-N- 分子式
- C44H52N2O12
- 平均分子量
- 800.9 g/mol
- 単同位体質量
- 800.3520251
名称と識別子
- 優先名称
- (6-Hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-[25-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone
- IUPAC
- (6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-[25-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone
名称と別名
5754-59-6(6-Hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-[25-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanoneST023644DTXSID00409554AKOS024278603[14-(6-Hydroxy-7-methoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-carbonyl)-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl](6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydroisoquinolin-2(1H)-yl)methanone6-hydroxy-7-methoxy-1-methyl(2-1,2,3,4,4a,8a-hexahydroisoquinolyl) 14-[(6-hydr oxy-7-methoxy-1-methyl(2-1,2,3,4-tetrahydroisoquinolyl))carbonyl](5,6,7,8,9,10 ,11,16,17,18,19,20,21,22-tetradecahydrobenzo[a]benzo[3,4-j][18]annulen-2-yl) k etone
データベース識別子
- CAS
5754-59-6- PubChem CID
- 5201657
- DTXSID
DTXSID00409554
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 155 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 12
- 回転可能結合数
- 4
- 重原子数
- 58
- 形式電荷
- 0
- 複雑度
- 1,430
関連反応
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