(1S,2S,7S,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl 3-(piperidin-1-yl)propanoate hydrochloride

• ChemBase编号: 207918
• 分子式: C27H44ClNO3
• 平均质量: 466.09616
• 单一同位素质量: 465.30097195
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC(=O)CC4)CC3)C)CC2)CCC1OC(=O)CCN1CCCCC1)C.Cl
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2OC(=O)CCN1CCCCC1)C)C.Cl
• InChI: InChI=1S/C27H43NO3.ClH/c1-26-13-10-20(29)18-19(26)6-7-21-22-8-9-24(27(22,2)14-11-23(21)26)31-25(30)12-17-28-15-4-3-5-16-28;/h19,21-24H,3-18H2,1-2H3;1H/t19-,21-,22-,23-,24?,26-,27-;/m0./s1
• InChIKey: CXDMPQPEZWTRAC-FLSDUVTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,7S,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl 3-(piperidin-1-yl)propanoate hydrochloride
• IUPAC传统名: (1S,2S,7S,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl 3-(piperidin-1-yl)propanoate hydrochloride

登记号

• PubChem SID: 164263828
• PubChem CID: 52994037

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.734348
• LogD (pH = 7.4): 3.4042687
• Log P: 4.83126
• 摩尔折射率: 123.025 cm^3
• 极化性: 49.176918 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

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