(2R,10R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-8-methylidenetetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 183271
• 分子式: C22H30O3
• 平均质量: 342.4718
• 单一同位素质量: 342.21949482
• SMILES: C12=CC(=O)CC[C@@]1(C1[C@H](C3[C@@]([C@](CC3)(C(=O)C)O)(CC1)C)CC2=C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)C(=C)C[C@@H]1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12,16-18,25H,1,5-11H2,2-4H3/t16-,17?,18?,20-,21+,22+/m1/s1
• InChIKey: JKPFAFOFFYRBDB-KCDSHWNCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,10R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-8-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (2R,10R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-8-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

登记号

• PubChem SID: 164239181
• PubChem CID: 16395656

理论计算性质

• Acid pKa: 12.699632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3405526
• LogD (pH = 7.4): 3.3405504
• Log P: 3.3405526
• 摩尔折射率: 98.4314 cm^3
• 极化性: 38.614105 Å^3
• 极化表面积: 54.37 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: Derivatives & analogs of Natural Compounds