sodium (1R,2R,5S,8R,10R,13R,14R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate

• ChemBase编号: 206389
• 分子式: C30H45NaO3
• 平均质量: 476.66627
• 单一同位素质量: 476.32663958
• SMILES: [C@@]12([C@]3([C@@H]([C@@]4(C(C(C(=O)CC4)(C)C)CC3)C)CC[C@@H]1C1[C@@](C(=O)[O-])(CC2)CC[C@H]1C(=C)C)C)C.[Na+]
• Canonical SMILES: CC(=C)[C@@H]1CC[C@]2(C1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CCC1[C@]3(C)CCC(=O)C1(C)C)C(=O)[O-].[Na+]
• InChI: InChI=1S/C30H46O3.Na/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7;/h19-22,24H,1,8-17H2,2-7H3,(H,32,33);/q;+1/p-1/t19-,20+,21?,22+,24?,27-,28+,29+,30-;/m0./s1
• InChIKey: PWWMEBNZTBQDFI-BLRGCEAQSA-M

名称和登记号

名称

• IUPAC标准名: sodium (1R,2R,5S,8R,10R,13R,14R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylate
• IUPAC传统名: sodium (1R,2R,5S,8R,10R,13R,14R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylate

登记号

• PubChem SID: 164262299
• PubChem CID: 23720628

理论计算性质

• Acid pKa: 4.7483125
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3814754
• LogD (pH = 7.4): 4.6046505
• Log P: 7.2032666
• 摩尔折射率: 142.6403 cm^3
• 极化性: 52.574383 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: Na+
• 分类: Genuine Natural Compounds