基本情報
- CAS
116249-65-1- 標準SMILES
COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](C)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O- InChIKey
GOYUMGXIFMGKFN-NUVDETJMSA-N- 分子式
- C39H41NO19
- 平均分子量
- 827.7 g/mol
- 単同位体質量
- 827.22727808
概要
(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid has been reported in Actinomadura with data available.
名称と識別子
- 優先名称
- Benanomicin A
- IUPAC
- (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
- 現地名
- ベナノミシンA
- 英語名
- Benanomicin A
- 分子式
- C39H41NO19
- 分子量
- 827.74
名称と別名
Benanomicin A116249-65-1(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acidDTXSID801317567(2R)-2-(((5S,6S)-5-((2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo(a)tetracene-2-carbonyl)amino)propanoic acidRefChem:116944DTXCID001747374(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acidD-Alanine, N-((5-((6-deoxy-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-C39H41NO19D-Alanine, N-[[5-[(6-deoxy-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-, (5S-trans)-
物性
構造計算による物性
- XLogP
- 0.1
- 極性表面積
- 329 Ų
- 水素結合供与体数
- 11
- 水素結合受容体数
- 19
- 回転可能結合数
- 8
- 重原子数
- 59
- 形式電荷
- 0
- 複雑度
- 1,590
物理化学的性質
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- Ethanol: soluble
- 外見
- A powder
化学と産業
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関連反応
7 件
化合物ノート
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