基本情報
- CAS
64502-82-5- 標準SMILES
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3CC[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC- InChIKey
VGXIKBCXEHBHIQ-DBKSDKBWSA-N- 分子式
- C42H55NO15
- 平均分子量
- 813.9 g/mol
- 単同位体質量
- 813.35717005
概要
Rhodirubin B has been reported in Streptomyces with data available.
名称と識別子
- 優先名称
- Methyl 2-ethyl-2,5,7,10-tetrahydroxy-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,5S,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-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
- 現地名
- ロジルビンB
- 英語名
- rhodirubin B
- 分子式
- C42H55NO15
- 分子量
- 813.89
名称と別名
DTXSID80983069Methyl 2-ethyl-2,5,7,10-tetrahydroxy-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-ethyl-2,5,7,10-tetrahydroxy-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:1089326DTXCID2014103171-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-4-((2,3,6-trideoxy-3-(dimethylamino)-4-O-((2S-(2-alpha,5-beta(2R*,5R*,6R*),6-beta))-tetrahydro-6-methyl-5-((tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy)-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-orb3023112HY-N14619TN9945Methyl (1R,2R,4S)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-4-({2,3,6-trideoxy-3-(dimethylamino)-4-O-[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-alpha-L-lyxo-hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
物性
構造計算による物性
- XLogP
- 5
- 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
- 10
- 重原子数
- 58
- 形式電荷
- 0
- 複雑度
- 1,480
物理化学的性質
- 融点
- 136 °C · 136°C
- 沸点
- 762.33 °C · 762.33°C (rough estimate)
- 比重(密度)
- 1.2135 · 1.2135 (rough estimate)
- 屈折率
- 1.528 · 1.5280 (estimate)
- 酸解離定数(Pka)
- 6.2 · 6.20±0.70(Predicted)
化学と産業
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