2-Naphthacenecarboxylic acid, 8-((6-deoxy-4-O-(6-deoxy-3,4-di-O-methylhexopyranosyl)-3-O-methylhexopyranosyl)oxy)-3-((6-deoxy-2,3,4-tri-O-methylhexopyranosyl)oxy)-6,11-dihydro-10,12-dihydroxy-6,11-dioxo-1-propyl-
基本情報
- CAS
205448-60-8- 標準SMILES
CCCc1c(C(=O)O)c(OC2OC(C)C(OC)C(OC)C2OC)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(OC2OC(C)C(OC4OC(C)C(OC)C(OC)C4O)C(OC)C2O)cc1C3=O- InChIKey
KATPQKCETINDHN-UHFFFAOYSA-N- 分子式
- C46H58O20
- 平均分子量
- 930.9 g/mol
- 単同位体質量
- 930.35214424
名称と識別子
- 優先名称
- 2-Naphthacenecarboxylic acid, 8-((6-deoxy-4-O-(6-deoxy-3,4-di-O-methylhexopyranosyl)-3-O-methylhexopyranosyl)oxy)-3-((6-deoxy-2,3,4-tri-O-methylhexopyranosyl)oxy)-6,11-dihydro-10,12-dihydroxy-6,11-dioxo-1-propyl-
- IUPAC
- 10,12-dihydroxy-8-[3-hydroxy-5-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6,11-dioxo-1-propyl-3-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxytetracene-2-carboxylic acid
名称と別名
BE-56980UNII-01QO8Q88XQ01QO8Q88XQ(-)-BE-569802-Naphthacenecarboxylic acid, 8-((6-deoxy-4-O-(6-deoxy-3,4-di-O-methylhexopyranosyl)-3-O-methylhexopyranosyl)oxy)-3-((6-deoxy-2,3,4-tri-O-methylhexopyranosyl)oxy)-6,11-dihydro-10,12-dihydroxy-6,11-dioxo-1-propyl-205448-60-8Q27231443
データベース識別子
- CAS
205448-60-8- PubChem CID
- 9962977
- UNII
- 01QO8Q88XQ
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 263 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 20
- 回転可能結合数
- 15
- 重原子数
- 66
- 形式電荷
- 0
- 複雑度
- 1,650
関連反応
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