Methyl 2-ethyl-2,5,12-trihydroxy-6,11-dioxo-4-({2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylatato(2-)
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基本情報
- CAS
76463-92-8- 標準SMILES
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1ccccc1C3=O- InChIKey
KXRPCMRUNHOYFX-XPBCLHBESA-N- 分子式
- C42H53NO15
- 平均分子量
- 811.878 g/mol
- 単同位体質量
- 811.34152
名称と識別子
- 優先名称
- Methyl 2-ethyl-2,5,12-trihydroxy-6,11-dioxo-4-({2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylatato(2-)
- IUPAC
- Methyl (1R,2R,4S)-2-ethyl-2,5,12-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxooxan-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylatato(2-)
- 英語名
- methyl (1R,2R,4S)-4-[(2S,4S,5S,6S)-4-dimethylamino-5-[(2S,4S,5R,6S)-4- hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxo-oxan-2-yl]oxy-oxan-2-yl]oxy -6-methyl-oxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihyd ro-1H-tetracene-1-carboxylate
- 分子式
- C42H53NO15
- 分子量
- 811.87
名称と別名
methyl (1R,2R,4S)-4-[(2S,4S,5S,6S)-4-dimethylamino-5-[(2S,4S,5R,6S)-4- hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxo-oxan-2-yl]oxy-oxan-2-yl]oxy -6-methyl-oxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihyd ro-1H-tetracene-1-carboxylate
データベース識別子
- CAS
76463-92-8- PubChem CID
- 3059436
- DTXSID
DTXSID20997847
物性
物理化学的性質
- 沸点
- 866.518 · 866.518±65.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.425 · 1.425±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 7.717 · 7.717±0.70(predicted)
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