(2R,5R,15S)-14-acetyl-2,15-dimethyl-13-phenyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-yl acetate

• ChemBase编号: 183220
• 分子式: C29H36O3
• 平均质量: 432.59434
• 单一同位素质量: 432.26644501
• SMILES: [C@]12(C(=C(CC1C1C([C@@]3(C(=CC1)C[C@H](OC(=O)C)CC3)C)CC2)c1ccccc1)C(=O)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC(=C2C(=O)C)c2ccccc2)C)C1)C
• InChI: InChI=1S/C29H36O3/c1-18(30)27-24(20-8-6-5-7-9-20)17-26-23-11-10-21-16-22(32-19(2)31)12-14-28(21,3)25(23)13-15-29(26,27)4/h5-10,22-23,25-26H,11-17H2,1-4H3/t22-,23?,25?,26?,28+,29+/m1/s1
• InChIKey: WAVPHEOFLPWMCI-ZQVSHHRJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5R,15S)-14-acetyl-2,15-dimethyl-13-phenyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate
• IUPAC传统名: (2R,5R,15S)-14-acetyl-2,15-dimethyl-13-phenyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate

登记号

• PubChem SID: 164239130
• PubChem CID: 16395643

理论计算性质

• Acid pKa: 19.408855
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.38877
• LogD (pH = 7.4): 5.38877
• Log P: 5.38877
• 摩尔折射率: 128.1611 cm^3
• 极化性: 50.211926 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds