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

• ChemBase编号: 184076
• 分子式: C21H30O3
• 平均质量: 330.4611
• 单一同位素质量: 330.21949482
• SMILES: [C@]12([C@](CCC1[C@H]1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17?,18?,19+,20+,21+/m1/s1
• InChIKey: DBPWSSGDRRHUNT-CSOMISDTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239986
• PubChem CID: 16395880

理论计算性质

• Acid pKa: 12.699646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4011793
• LogD (pH = 7.4): 3.4011772
• Log P: 3.4011793
• 摩尔折射率: 94.1053 cm^3
• 极化性: 37.013763 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: Genuine Natural Compounds