disodium 2-({[(1R,2R,5S,8R,9S,13R,14R,17S)-5-[(2-carboxylatobenzoyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]oxy}carbonyl)benzoate

• ChemBase编号: 210153
• 分子式: C46H56Na2O8
• 平均质量: 782.91158
• 单一同位素质量: 782.37705731
• SMILES: [C@@]12([C@]3([C@@H]([C@@]4(C(C([C@@H](OC(=O)c5c(C(=O)[O-])cccc5)CC4)(C)C)CC3)C)CCC1[C@H]1[C@@](CC2)(CC[C@H]1C(=C)C)COC(=O)c1c(C(=O)[O-])cccc1)C)C.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)c1ccccc1C(=O)OC[C@@]12CC[C@H]([C@H]2C2[C@](CC1)(C)[C@]1(C)CCC3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)c1ccccc1C(=O)[O-])C(=C)C.[Na+].[Na+]
• InChI: InChI=1S/C46H58O8.2Na/c1-27(2)28-18-23-46(26-53-40(51)31-14-10-8-12-29(31)38(47)48)25-24-44(6)33(37(28)46)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)54-41(52)32-15-11-9-13-30(32)39(49)50;;/h8-15,28,33-37H,1,16-26H2,2-7H3,(H,47,48)(H,49,50);;/q;2*+1/p-2/t28-,33?,34?,35+,36-,37-,43-,44+,45+,46+;;/m0../s1
• InChIKey: QWLDMJHKYLDPRF-RALBJRETSA-L

名称和登记号

名称

• IUPAC标准名: disodium 2-({[(1R,2R,5S,8R,9S,13R,14R,17S)-5-[(2-carboxylatobenzoyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-yl]oxy}carbonyl)benzoate
• IUPAC传统名: disodium 2-({[(1R,2R,5S,8R,9S,13R,14R,17S)-5-[(2-carboxylatobenzoyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-yl]oxy}carbonyl)benzoate

登记号

• PubChem SID: 164266063
• PubChem CID: 16403152

理论计算性质

• Acid pKa: 2.7831357
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.702459
• LogD (pH = 7.4): 3.545629
• Log P: 10.473041
• 摩尔折射率: 228.5136 cm^3
• 极化性: 80.92689 Å^3
• 极化表面积: 132.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 Na+
• 分类: Derivatives & analogs of Natural Compounds