基本情報
- CAS
83753-73-5- 標準SMILES
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@H]2C[C@H](N(C)C)C(O[C@H]4CC[C@H](O[C@H]5CC[C@H](O)[C@H](C)O5)[C@H](C)O4)[C@H](C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O- InChIKey
BZIVYVVGTVHFSZ-OAFXGJGYSA-N- 分子式
- C41H53NO14
- 平均分子量
- 783.9 g/mol
- 単同位体質量
- 783.34660536
名称と識別子
- 優先名称
- Methyl 2,5,7-trihydroxy-2-methyl-6,11-dioxo-4-((2,3,6-trideoxy-3-(dimethylamino)-4-O-(5-((5-hydroxy-6-methyloxan-2-yl)oxy)-6-methyloxan-2-yl)hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
- IUPAC
- methyl (1R,2R,4S)-4-[(2R,4S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
- 現地名
- アウラマイシンG
- 英語名
- auramycin G
- 分子式
- C41H53NO14
- 分子量
- 783.863
名称と別名
DTXSID901003791Methyl 2,5,7-trihydroxy-2-methyl-6,11-dioxo-4-((2,3,6-trideoxy-3-(dimethylamino)-4-O-(5-((5-hydroxy-6-methyloxan-2-yl)oxy)-6-methyloxan-2-yl)hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylateMethyl 2,5,7-trihydroxy-2-methyl-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-4-O-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylateRefChem:1089280DTXCID101430697methyl (1R,2R,4S)-4-[(2R,4S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-2-methyl-6,11-dioxo-4-((2,3,6-trideoxy-3-(dimethylamino)-4-O-((2S-(2alpha,5beta(2R*,5R*,6R*),6beta))-tetrahydro-6-methyl-5-((tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy)-2H-pyran-2-yl)-alpha-L-lyxo-hexopyr anosyl)oxy)-, methyl ester, (1R-(1alpha,2beta,4beta))-
物性
構造計算による物性
- XLogP
- 4.2
- 極性表面積
- 200 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 15
- 回転可能結合数
- 9
- 重原子数
- 56
- 形式電荷
- 0
- 複雑度
- 1,430
物理化学的性質
- 沸点
- 858.6 · 858.6±65.0 °C(Predicted)
- 比重(密度)
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 6.41 · 6.41±0.70(Predicted)
関連反応
0 件
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化合物ノート
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