[(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-yl]methyl 3-methylbut-2-enoate

• ChemBase编号: 304066
• 分子式: C25H40O4
• 平均质量: 404.5827
• 单一同位素质量: 404.29265976
• SMILES: C1CC([C@@H]2[C@@](C1)([C@H]1[C@]3([C@H](C2)O)C[C@@]([C@@H](CC1)C3)(COC(=O)C=C(C)C)O)C)(C)C
• Canonical SMILES: CC(=CC(=O)OC[C@@]1(O)C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)C(C)(C)CCC1)C)C
• InChI: InChI=1S/C25H40O4/c1-16(2)11-21(27)29-15-25(28)14-24-13-17(25)7-8-18(24)23(5)10-6-9-22(3,4)19(23)12-20(24)26/h11,17-20,26,28H,6-10,12-15H2,1-5H3/t17?,18-,19+,20-,23-,24+,25-/m0/s1
• InChIKey: HGXSLFHBGBEREA-ZSGUSAIQSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-14-yl]methyl 3-methylbut-2-enoate
• IUPAC传统名: [(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-14-yl]methyl 3-methylbut-2-enoate
• 别名: Sculponeatin N

登记号

• CAS号: 1169805-98-4

理论计算性质

• Acid pKa: 13.698633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.431604
• LogD (pH = 7.4): 4.4316034
• Log P: 4.431604
• 摩尔折射率: 114.3649 cm^3
• 极化性: 45.61984 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder