6-({5,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid sodium

• ChemBase编号: 133211
• 分子式: C24H32NaO9
• 平均质量: 487.49525
• 单一同位素质量: 487.19440189
• SMILES: CC12CCC3c4ccc(cc4CCC3C1CC(C2O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O.[Na]
• Canonical SMILES: OC(=O)C1OC(OC2CC3C(C2O)(C)CCC2C3CCc3c2ccc(c3)O)C(C(C1O)O)O.[Na]
• InChI: InChI=1S/C24H32O9.Na/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31;/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)
• InChIKey: OSYPVDZAIVGZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid sodium
• IUPAC传统名: 6-({5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid sodium
• 别名: 1,3,5(10)-Estratriene-3,16α,17β-triol 16-glucuronide; 3,16α,17β-Trihydroxy-1,3,5(10)-estratriene 16-glucuronide; Estriol 16α-(β-D-glucuronide) sodium salt

登记号

• CAS号: 1852-44-4
• MDL号: MFCD00070061
• PubChem SID: 24894610; 162227488
• PubChem CID: 16219323

理论计算性质

• Acid pKa: 3.4572768
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -0.81267804
• LogD (pH = 7.4): -2.1681907
• Log P: 1.2200366
• 摩尔折射率: 113.5469 cm^3
• 极化性: 45.549683 Å^3
• 极化表面积: 156.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-40
• 安全公开号: 22-36
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332-H351
• GHS警示性声明: P280
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)