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

• ChemBase编号: 180825
• 分子式: C28H34O3
• 平均质量: 418.56776
• 单一同位素质量: 418.25079495
• SMILES: [C@]12(C(=CCC1C1C([C@@]3(C(=CC1)CC(OC(=O)C)CC3)C)CC2)C(=O)c1ccccc1)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC=C2C(=O)c2ccccc2)C)C1)C
• InChI: InChI=1S/C28H34O3/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)26(30)19-7-5-4-6-8-19/h4-9,12,21-24H,10-11,13-17H2,1-3H3/t21?,22?,23?,24?,27-,28-/m0/s1
• InChIKey: GUHOJWMKULSAET-UJOLWACXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236735
• PubChem CID: 16395059

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.297485
• LogD (pH = 7.4): 5.297485
• Log P: 5.297485
• 摩尔折射率: 124.0501 cm^3
• 极化性: 48.274025 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: Derivatives & analogs of Natural Compounds