14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-(3,5-dimethylpiperidin-1-yl)propanoate hydrochloride

• ChemBase编号: 200127
• 分子式: C32H52ClNO3
• 平均质量: 534.21318
• 单一同位素质量: 533.36357221
• SMILES: C12(C(C3C(C4(C(=CC3)CC(OC(=O)CCN3CC(CC(C3)C)C)CC4)C)CC2)CC(C1C(=O)C)C)C.Cl
• Canonical SMILES: CC1CN(CCC(=O)OC2CCC3(C(=CCC4C3CCC3(C4CC(C3C(=O)C)C)C)C2)C)CC(C1)C.Cl
• InChI: InChI=1S/C32H51NO3.ClH/c1-20-15-21(2)19-33(18-20)14-11-29(35)36-25-9-12-31(5)24(17-25)7-8-26-27(31)10-13-32(6)28(26)16-22(3)30(32)23(4)34;/h7,20-22,25-28,30H,8-19H2,1-6H3;1H
• InChIKey: RKIDQRSCZFSVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(3,5-dimethylpiperidin-1-yl)propanoate hydrochloride
• IUPAC传统名: 14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(3,5-dimethylpiperidin-1-yl)propanoate hydrochloride

登记号

• PubChem SID: 164256037
• PubChem CID: 52993875

理论计算性质

• Acid pKa: 19.369434
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.655019
• LogD (pH = 7.4): 4.0006657
• Log P: 6.018326
• 摩尔折射率: 146.6704 cm^3
• 极化性: 58.15333 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds