基本情報
- CAS
1263-80-5- 標準SMILES
COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@@H]4C2)CCN1C- InChIKey
FBCXFKWMGIWMJQ-IHLOFXLRSA-N- 分子式
- C38H42N2O6
- 平均分子量
- 622.7 g/mol
- 単同位体質量
- 622.30428706
概要
Obaberine is a bisbenzylisoquinoline alkaloid and a member of isoquinolines.
名称と識別子
- 優先名称
- (4aR,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-9,21,22,26-tetramethoxy-4,17-dimethyl-2H-1,24:12,15-dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline
- IUPAC
- (1R,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene
名称と別名
OBABERINE1263-80-5Oxyacanthan, 6,6'7,12'-tetramethoxy-2,2'-dimethyl-DTXSID50155135(1R,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene(1R,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo(22.6.2.29,12.13,7.114,18.027,31.022,33)hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene2-((2-(dimethylamino)-3-methyl-butanoyl)amino)-N-(2-methoxy-4-(2-(1-methoxy-2-methyl-3-oxo-3-((2-phenyl-1-thiazol-2-yl-ethyl)amino)propyl)pyrrolidin-1-yl)-4-oxo-1-sec-butyl-butyl)-N,3-dimethyl-butanamide2-[[2-(dimethylamino)-3-methyl-butanoyl]amino]-N-[2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-thiazol-2-yl-ethyl)amino]propyl]pyrrolidin-1-yl]-4-oxo-1-sec-butyl-butyl]-N,3-dimethyl-butanamideRefChem:1050456DTXCID7077626(4aR,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-9,21,22,26-tetramethoxy-4,17-dimethyl-2H-1,24:12,15-dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline(+)-obaberine
物性
構造計算による物性
- XLogP
- 6.7
- 極性表面積
- 61.9 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 8
- 回転可能結合数
- 4
- 重原子数
- 46
- 形式電荷
- 0
- 複雑度
- 979
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