(10R,14R,15S)-4-acetyl-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl acetate

• ChemBase编号: 181441
• 分子式: C23H30O4
• 平均质量: 370.4819
• 单一同位素质量: 370.21440944
• SMILES: [C@@]12(C([C@H]3C(c4cc(c(cc4CC3)OC)C(=O)C)CC2)CC[C@H]1OC(=O)C)C
• Canonical SMILES: COc1cc2CC[C@@H]3C(c2cc1C(=O)C)CC[C@]1(C3CC[C@H]1OC(=O)C)C
• InChI: InChI=1S/C23H30O4/c1-13(24)18-12-19-15(11-21(18)26-4)5-6-17-16(19)9-10-23(3)20(17)7-8-22(23)27-14(2)25/h11-12,16-17,20,22H,5-10H2,1-4H3/t16?,17-,20?,22-,23+/m1/s1
• InChIKey: OVPJRYHYLMZUJV-VTGJVLFWSA-N

名称和登记号

名称

• IUPAC标准名: (10R,14R,15S)-4-acetyl-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• IUPAC传统名: (10R,14R,15S)-4-acetyl-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate

登记号

• PubChem SID: 164237351
• PubChem CID: 16395204

理论计算性质

• Acid pKa: 15.763504
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8901684
• LogD (pH = 7.4): 3.8901684
• Log P: 3.8901684
• 摩尔折射率: 103.9413 cm^3
• 极化性: 40.786037 Å^3
• 极化表面积: 52.6 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: Rare Derivatives of Natural Compounds