5,12-Naphthacenedione, 7,8,9,10-tetrahydro-10-((4-O-(3-O-acetyl-2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-8-((acetyloxy)acetyl)-1-methoxy-6,8,11-trihydroxy-, (8S-cis)-
基本情報
- CAS
81975-88-4- 標準SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(C)=O)CC3OC1CC(N(C)C)C(OC2CC(OC(C)=O)C(OC3CCC(=O)C(C)O3)C(C)O2)C(C)O1- InChIKey
NAFMYBXAIRFZOB-UHFFFAOYSA-N- 分子式
- C45H55NO18
- 平均分子量
- 897.9 g/mol
- 単同位体質量
- 897.34191391
名称と識別子
- 優先名称
- 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-10-((4-O-(3-O-acetyl-2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-8-((acetyloxy)acetyl)-1-methoxy-6,8,11-trihydroxy-, (8S-cis)-
- IUPAC
- [2-[4-[5-[4-acetyloxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate
- 英語名
- [2-[4-[5-[4-acetyloxy-6-methyl-5-(6-methyl-5-oxo-oxan-2-yl)oxy-oxan-2- yl]oxy-4-dimethylamino-6-methyl-oxan-2-yl]oxy-2,5,12-trihydroxy-7-meth oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxo-ethyl] acetate
- 分子式
- C45H55NO18
- 分子量
- 0
名称と別名
81975-88-45,12-Naphthacenedione, 7,8,9,10-tetrahydro-10-((4-O-(3-O-acetyl-2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-8-((acetyloxy)acetyl)-1-methoxy-6,8,11-trihydroxy-, (8S-cis)-DTXSID4010023502-[4-({4-O-[3-O-Acetyl-2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]-2,3,6-trideoxy-3-(dimethylamino)hexopyranosyl}oxy)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]-2-oxoethyl acetate[2-[4-[5-[4-acetyloxy-6-methyl-5-(6-methyl-5-oxo-oxan-2-yl)oxy-oxan-2- yl]oxy-4-dimethylamino-6-methyl-oxan-2-yl]oxy-2,5,12-trihydroxy-7-meth oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxo-ethyl] acetate
データベース識別子
- CAS
81975-88-4
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 249 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 19
- 回転可能結合数
- 14
- 重原子数
- 64
- 形式電荷
- 0
- 複雑度
- 1,760
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