sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-3-sulfonate

• ChemBase编号: 287208
• 分子式: C20H27NaO5S
• 平均质量: 402.48015
• 单一同位素质量: 402.14768925
• SMILES: O=S(=O)(c1c(C(C)C)cc2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)c2c1)[O-].[Na+]
• Canonical SMILES: OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)S(=O)(=O)[O-])C.[Na+]
• InChI: InChI=1S/C20H28O5S.Na/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);/q;+1/p-1/t17-,19-,20-;/m1./s1
• InChIKey: RCVIHORGZULVTN-YGJXXQMASA-M

名称和登记号

名称

• IUPAC标准名: sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-3-sulfonate
• IUPAC传统名: sodium (4bS,8R,8aR)-8-carboxy-2-isopropyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate
• 别名: Ecabet sodium

登记号

• CAS号: 86408-72-2
• MDL号: MFCD00866896
• PubChem SID: 180672739
• PubChem CID: 23663982

理论计算性质

• Acid pKa: -1.477968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93896943
• LogD (pH = 7.4): -0.6649146
• Log P: 4.9296713
• 摩尔折射率: 98.9448 cm^3
• 极化性: 39.51921 Å^3
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%