1-[(1S,9S,10S,14R,17S,19S,20S)-17,19-dihydroxy-10,14,20-trimethylpentacyclo[11.8.0.02,10.04,9.014,19]henicosan-9-yl]ethan-1-one

• ChemBase编号: 205025
• 分子式: C26H42O3
• 平均质量: 402.60988
• 单一同位素质量: 402.3133952
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@@]([C@H](C3)C)(C[C@H](CC4)O)O)C)CC2)CC2[C@@]1(C(=O)C)CCCC2)C
• Canonical SMILES: O[C@H]1CC[C@]2([C@@](C1)(O)[C@@H](C)C[C@@H]1C2CC[C@]2(C1CC1[C@]2(CCCC1)C(=O)C)C)C
• InChI: InChI=1S/C26H42O3/c1-16-13-20-21(24(4)11-8-19(28)15-26(16,24)29)9-12-23(3)22(20)14-18-7-5-6-10-25(18,23)17(2)27/h16,18-22,28-29H,5-15H2,1-4H3/t16-,18?,19-,20+,21?,22?,23-,24+,25-,26-/m0/s1
• InChIKey: PATZWJFBWJISFP-KXZFEZDKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,9S,10S,14R,17S,19S,20S)-17,19-dihydroxy-10,14,20-trimethylpentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosan-9-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,9S,10S,14R,17S,19S,20S)-17,19-dihydroxy-10,14,20-trimethylpentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosan-9-yl]ethanone

登记号

• PubChem SID: 164260935
• PubChem CID: 16401279

理论计算性质

• Acid pKa: 14.072441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.388262
• LogD (pH = 7.4): 4.388262
• Log P: 4.388262
• 摩尔折射率: 115.3122 cm^3
• 极化性: 46.282253 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds