1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydro(2,4,5,7-2H4)anthracen-9-one

• ChemBase编号: 136558
• 分子式: C21H22O9
• 平均质量: 418.39398
• 单一同位素质量: 418.12638228
• SMILES: c1ccc(c2c1C(c1cc(cc(c1C2=O)O)CO)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
• Canonical SMILES: OCc1cc(O)c2c(c1)C([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1
• InChI: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1
• InChIKey: AFHJQYHRLPMKHU-CGISPIQUSA-N

名称和登记号

名称

• IUPAC标准名: 1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydro(2,4,5,7-^2H₄)anthracen-9-one
• IUPAC传统名: 1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl](2,4,5,7-^2H₄)-10H-anthracen-9-one
• 别名: 1,8-Dihydroxy-10-(β-D-glucopyranosyl)-3-(hydroxymethyl)-9(10H)-anthracenone-2,4,5,7-d4; 10-β-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone-2,4,5,7-d4; Aloin A-2,4,5,7-d4; Aloin-2,4,5,7-d4

登记号

• MDL号: MFCD19704774
• PubChem SID: 162230828
• PubChem CID: 71309915

理论计算性质

• Acid pKa: 9.505504
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): 0.41494715
• LogD (pH = 7.4): 0.4116161
• Log P: 0.41498974
• 摩尔折射率: 103.7931 cm^3
• 极化性: 40.33817 Å^3
• 极化表面积: 167.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 质量偏移: M+4

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95% (CP)
• 同位素纯度: 97 atom % D
• Mol. Weight: mol wt 422.30 by atom % calculation
• Empirical Formula (Hill Notation): C21D4H18O9

详细说明

Sigma Aldrich - 734179

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.