4-{[(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy}-4-oxobutanoic acid

• ChemBase编号: 187232
• 分子式: C34H54O5
• 平均质量: 542.78956
• 单一同位素质量: 542.39712483
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)CCC(=O)O)CC4)(C)C)CC3)C)CCC1C1C3OCC1(CC2)CCC3(C)C)C)C
• Canonical SMILES: OC(=O)CCC(=O)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CCC13C2C(OC1)C(C)(C)CC3)C)C
• InChI: InChI=1S/C34H54O5/c1-29(2)16-18-34-19-17-32(6)21(27(34)28(29)38-20-34)8-9-23-31(5)14-13-24(39-26(37)11-10-25(35)36)30(3,4)22(31)12-15-33(23,32)7/h21-24,27-28H,8-20H2,1-7H3,(H,35,36)/t21?,22?,23?,24?,27?,28?,31-,32+,33+,34?/m0/s1
• InChIKey: VGKCTPZQAGVLMW-YKZNFUDSSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-yl]oxy}-4-oxobutanoic acid
• IUPAC传统名: 4-{[(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-yl]oxy}-4-oxobutanoic acid

登记号

• PubChem SID: 164243142
• PubChem CID: 16396769

理论计算性质

• Acid pKa: 4.258096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.538919
• LogD (pH = 7.4): 3.8096848
• Log P: 6.8027835
• 摩尔折射率: 150.8052 cm^3
• 极化性: 60.94408 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 5
• 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