(1R,2R,8R,10R,13R,14R)-5-isocyanato-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-one

• ChemBase编号: 191867
• 分子式: C30H45NO2
• 平均质量: 451.6838
• 单一同位素质量: 451.34502969
• SMILES: [C@@]12([C@]3([C@@H]([C@@]4(C(C(C(=O)CC4)(C)C)CC3)C)CC[C@@H]1C1C(N=C=O)(CC2)CC[C@H]1C(=C)C)C)C
• Canonical SMILES: O=C=NC12CC[C@H](C2[C@@H]2[C@](CC1)(C)[C@]1(C)CCC3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C
• InChI: InChI=1S/C30H45NO2/c1-19(2)20-10-15-30(31-18-32)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(33)26(3,4)22(27)11-14-29(23,28)7/h20-23,25H,1,8-17H2,2-7H3/t20-,21+,22?,23+,25?,27-,28+,29+,30?/m0/s1
• InChIKey: VQWHXXYGQNAQAN-ANGIBESGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,8R,10R,13R,14R)-5-isocyanato-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-one
• IUPAC传统名: (1R,2R,8R,10R,13R,14R)-5-isocyanato-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-one

登记号

• PubChem SID: 164247777
• PubChem CID: 16397746

理论计算性质

• Acid pKa: 19.96217
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.950231
• LogD (pH = 7.4): 6.950231
• Log P: 6.950231
• 摩尔折射率: 132.2929 cm^3
• 极化性: 52.670177 Å^3
• 极化表面积: 46.5 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

• 分类: Derivatives & analogs of Natural Compounds