(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
基本情報
- CAS
58957-93-0- 標準SMILES
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O- InChIKey
XDXDZDZNSLXDNA-IKBNTCJRSA-N- 分子式
- C26H27NO9
- 平均分子量
- 497.5 g/mol
- 単同位体質量
- 497.16858144
名称と識別子
- 優先名称
- (7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
- IUPAC
- (7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
- 英語名
- (7R-cis)-9-Acetyl-7-((3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl )oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-5,12-naphthacenedione
- 分子式
- C26H27NO9
- 分子量
- 497.49
名称と別名
Idarubicin Isomer58957-93-0(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione(7S,9S)-9-Acetyl-7-(((2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,9,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione4-Demethoxydaunorubicin, beta4-Demethoxy-7,9-di-epi-daunorubicin, beta(7R-cis)-9-Acetyl-7-((3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-5,12-naphthacenedione(7S-cis)-9-Acetyl-7-((3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-5,12-naphthacenedione5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7R-cis)-5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)-58976-06-0(7R-cis)-9-Acetyl-7-((3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl )oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-5,12-naphthacenedione
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 177 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 10
- 回転可能結合数
- 3
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 912
物理化学的性質
- 沸点
- 725.4 · 725.4±60.0 °C(Predicted)
- 比重(密度)
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 7.79 · 7.79±0.60(Predicted)
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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