基本情報
- CAS
153619-29-5- 標準SMILES
CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)c(C(=O)O)c(O)c3C4=O)[C@@H]2O)O[C@@H]1C- InChIKey
IFMCWMDIILMOIM-FGURBXLXSA-N- 分子式
- C41H44N2O20
- 平均分子量
- 884.8 g/mol
- 単同位体質量
- 884.2487418
名称と識別子
- 優先名称
- 10-Carboxypradimicin A
- IUPAC
- (5S,6S)-2-[[(1R)-1-carboxyethyl]carbamoyl]-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-10-carboxylic acid
名称と別名
10-Carboxypradimicin A153619-29-5DTXSID70165372Benzo(a)naphthacene-10-carboxylic acid, 2-(((1-carboxyethyl)amino)carbonyl)-5-((4,6-dideoxy-4-(methylamino)-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-dioxo-, (5S-(2(S*),5a,6b))-(5S,6S)-2-(((1R)-1-carboxyethyl)carbamoyl)-1,6,9,14-tetrahydroxy-5-((2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo(a)tetracene-10-carboxylic acid(5S,6S)-2-[[(1R)-1-carboxyethyl]carbamoyl]-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-10-carboxylic acidRefChem:77452DTXCID5087863(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-[[(1R)-2-hydroxy-1-methyl-2-oxo-ethyl]carbamoyl]-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-10-carboxylic acid(5S,6S)-2-{[(1R)-1-Carboxyethyl]carbamoyl}-5-{[4,6-dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-10-carboxylic acid
物性
構造計算による物性
- XLogP
- -2.4
- 極性表面積
- 358 Ų
- 水素結合供与体数
- 12
- 水素結合受容体数
- 21
- 回転可能結合数
- 10
- 重原子数
- 63
- 形式電荷
- 0
- 複雑度
- 1,740
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