(4R,6R,7S,11R)-6-(3-hydroxy-1,1-dimethoxyprop-1-en-2-yl)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol

• ChemBase编号: 186963
• 分子式: C24H36O5
• 平均质量: 404.53964
• 单一同位素质量: 404.25627425
• SMILES: [C@]12([C@@]3(C(C4C([C@@]5(C(=CC4)CC(CC5)O)C)CC3)C[C@H]2O1)C)C(=C(OC)OC)CO
• Canonical SMILES: OCC(=C(OC)OC)[C@@]12O[C@@H]1CC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)O
• InChI: InChI=1S/C24H36O5/c1-22-9-7-15(26)11-14(22)5-6-16-17(22)8-10-23(2)18(16)12-20-24(23,29-20)19(13-25)21(27-3)28-4/h5,15-18,20,25-26H,6-13H2,1-4H3/t15?,16?,17?,18?,20-,22+,23+,24-/m1/s1
• InChIKey: UGMWRFLQZPETPD-WKIBFXIRSA-N

名称和登记号

名称

• IUPAC标准名: (4R,6R,7S,11R)-6-(3-hydroxy-1,1-dimethoxyprop-1-en-2-yl)-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-14-ol
• IUPAC传统名: (4R,6R,7S,11R)-6-(3-hydroxy-1,1-dimethoxyprop-1-en-2-yl)-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-14-ol

登记号

• PubChem SID: 164242873
• PubChem CID: 16396704

理论计算性质

• Acid pKa: 14.863738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4159098
• LogD (pH = 7.4): 2.4159098
• Log P: 2.4159098
• 摩尔折射率: 121.2002 cm^3
• 极化性: 44.129795 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds