4-{[(1R,2R,5S,8R,13R,14R,17R)-17-(acetyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methoxy}-4-oxobutanoic acid

• ChemBase编号: 209957
• 分子式: C36H56O6
• 平均质量: 584.82624
• 单一同位素质量: 584.40768951
• SMILES: [C@@]12([C@]3([C@@H]([C@@]4(C(C([C@H](OC(=O)C)CC4)(C)C)CC3)C)CCC1C1[C@@](CC2)(CC[C@H]1C(=C)C)COC(=O)CCC(=O)O)C)C
• Canonical SMILES: O=C(OC[C@@]12CC[C@H](C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@]([C@H]1CC2)(C)CC[C@H](C3(C)C)OC(=O)C)C(=C)C)CCC(=O)O
• InChI: InChI=1S/C36H56O6/c1-22(2)24-13-18-36(21-41-30(40)12-11-29(38)39)20-19-34(7)25(31(24)36)9-10-27-33(6)16-15-28(42-23(3)37)32(4,5)26(33)14-17-35(27,34)8/h24-28,31H,1,9-21H2,2-8H3,(H,38,39)/t24-,25?,26?,27+,28+,31?,33-,34+,35+,36+/m0/s1
• InChIKey: BCBXQCAEFQEDQZ-LJRKMWJPSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,2R,5S,8R,13R,14R,17R)-17-(acetyloxy)-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-5-yl]methoxy}-4-oxobutanoic acid
• IUPAC传统名: 4-{[(1R,2R,5S,8R,13R,14R,17R)-17-(acetyloxy)-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-5-yl]methoxy}-4-oxobutanoic acid

登记号

• PubChem SID: 164265867
• PubChem CID: 16403044

理论计算性质

• Acid pKa: 4.238292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5918746
• LogD (pH = 7.4): 3.867349
• Log P: 6.8743887
• 摩尔折射率: 161.8793 cm^3
• 极化性: 65.189384 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 9
• 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