methyl (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: 204650
• 分子式: C31H48O3
• 平均质量: 468.71102
• 单一同位素质量: 468.3603454
• 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)OC)(CC2)CC[C@H]1C(=C)C)C)C
• Canonical SMILES: COC(=O)[C@@]12CC[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/C31H48O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22?,23+,25?,28-,29+,30+,31-/m0/s1
• InChIKey: XXCPTCZYFSRIGU-DRVCZVPFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (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: methyl (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: 164260560
• PubChem CID: 16401182

理论计算性质

• Acid pKa: 19.96217
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.3491607
• LogD (pH = 7.4): 7.3491607
• Log P: 7.3491607
• 摩尔折射率: 136.5723 cm^3
• 极化性: 54.78433 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 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