(4R)-4-[(2R,5R,10S,14R,15R)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]pentanoic acid

• ChemBase编号: 204093
• 分子式: C26H40O4
• 平均质量: 416.5934
• 单一同位素质量: 416.29265976
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](OC(=O)C)CC4)C)CC2)CC[C@@H]1[C@@H](CCC(=O)O)C)C
• Canonical SMILES: OC(=O)CC[C@H]([C@H]1CCC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)C
• InChI: InChI=1S/C26H40O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h6,16,19-23H,5,7-15H2,1-4H3,(H,28,29)/t16-,19-,20+,21-,22?,23?,25+,26-/m1/s1
• InChIKey: JBALICPRCDQXRA-UFTAMIMOSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(2R,5R,10S,14R,15R)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]pentanoic acid
• IUPAC传统名: (4R)-4-[(2R,5R,10S,14R,15R)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]pentanoic acid

登记号

• PubChem SID: 164260003
• PubChem CID: 16401052

理论计算性质

• Acid pKa: 4.831011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3049016
• LogD (pH = 7.4): 2.532595
• Log P: 5.057616
• 摩尔折射率: 117.6828 cm^3
• 极化性: 46.733307 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: Derivatives & analogs of Natural Compounds