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

• ChemBase编号: 131549
• 分子式: C24H32O9
• 平均质量: 464.50548
• 单一同位素质量: 464.2046326
• SMILES: CC12CCC3c4ccc(cc4CCC3C1CC(C2OC1C(C(C(C(O1)C(=O)O)O)O)O)O)O
• Canonical SMILES: OC1CC2C(C1OC1OC(C(=O)O)C(C(C1O)O)O)(C)CCC1C2CCc2c1ccc(c2)O
• InChI: InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)
• InChIKey: CZGFLAQOJPXVRV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 7219-89-8
• MDL号: MFCD00056555
• PubChem SID: 162225827; 24894623
• PubChem CID: 4351136

理论计算性质

• Acid pKa: 3.547042
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -0.7263757
• LogD (pH = 7.4): -2.1412764
• 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