4-[(2S,11R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-1(10)-en-14-yl]pentanoic acid

• ChemBase编号: 181993
• 分子式: C29H46O4
• 平均质量: 458.67314
• 单一同位素质量: 458.33960995
• SMILES: [C@@]12(C3=C([C@@]4(C(C(C(OC(=O)C)CC4)(C)C)CC3)C)CC[C@@]1(C(CC2)C(CCC(=O)O)C)C)C
• Canonical SMILES: OC(=O)CCC(C1CC[C@@]2([C@]1(C)CCC1=C2CCC2[C@]1(C)CCC(C2(C)C)OC(=O)C)C)C
• InChI: InChI=1S/C29H46O4/c1-18(8-11-25(31)32)20-12-16-29(7)22-9-10-23-26(3,4)24(33-19(2)30)14-15-27(23,5)21(22)13-17-28(20,29)6/h18,20,23-24H,8-17H2,1-7H3,(H,31,32)/t18?,20?,23?,24?,27-,28-,29+/m1/s1
• InChIKey: OBBXOFBLEKETGL-LGKDIKHQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,11R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(10)-en-14-yl]pentanoic acid
• IUPAC传统名: 4-[(2S,11R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(10)-en-14-yl]pentanoic acid

登记号

• PubChem SID: 164237903
• PubChem CID: 42648513

理论计算性质

• Acid pKa: 4.792754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.272574
• LogD (pH = 7.4): 3.4977298
• Log P: 6.056979
• 摩尔折射率: 130.761 cm^3
• 极化性: 52.257698 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds