基本情報
- CAS
83753-72-4- 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]4C[C@H](O)[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
WGLYNEPBFANBDP-AXVDPITDSA-N- 分子式
- C41H53NO15
- 平均分子量
- 799.9 g/mol
- 単同位体質量
- 799.34151998
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-4-O-(2,6-dideoxy-4-O-(5-hydroxy-6-methyloxan-2-yl)hexopyranosyl)-3-(dimethylamino)hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
- IUPAC
- methyl (1R,2R,4S)-4-[(2R,4S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5R,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E
- 英語名
- auramycin E
- 分子式
- C41H53NO15
- 分子量
- 799.862
名称と別名
DTXSID201003790Methyl 2,5,7-trihydroxy-2-methyl-6,11-dioxo-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-(5-hydroxy-6-methyloxan-2-yl)hexopyranosyl)-3-(dimethylamino)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-4-O-[2,6-dideoxy-4-O-(5-hydroxy-6-methyloxan-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylateRefChem:1089282DTXCID401430696methyl (1R,2R,4S)-4-[(2R,4S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5R,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-4-O-(2,6-dideoxy-4-O-((2S-(2alpha,5alpha,6beta))-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy )-, methyl ester, (1R-(1alpha,2beta,4beta))-
物性
構造計算による物性
- XLogP
- 3.3
- 極性表面積
- 220 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 16
- 回転可能結合数
- 9
- 重原子数
- 57
- 形式電荷
- 0
- 複雑度
- 1,470
物理化学的性質
- 沸点
- 895.1 · 895.1±65.0 °C(Predicted)
- 比重(密度)
- 1.44 · 1.44±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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