(2R,10R,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-yl 3-(3,5-dimethylpiperidin-1-yl)propanoate hydrochloride

• ChemBase编号: 213254
• 分子式: C34H52ClNO5
• 平均质量: 590.23338
• 单一同位素质量: 589.35340145
• SMILES: C12=CC(OC(=O)CCN3CC(CC(C3)C)C)CC[C@@]1(C1[C@@H](C=C2C)C2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C.Cl
• Canonical SMILES: CC1CN(CCC(=O)OC2CC[C@]3(C(=C2)C(=C[C@@H]2C3CC[C@]3(C2CC[C@]3(OC(=O)C)C(=O)C)C)C)C)CC(C1)C.Cl
• InChI: InChI=1S/C34H51NO5.ClH/c1-21-16-22(2)20-35(19-21)15-11-31(38)39-26-8-12-32(6)28-9-13-33(7)29(27(28)17-23(3)30(32)18-26)10-14-34(33,24(4)36)40-25(5)37;/h17-18,21-22,26-29H,8-16,19-20H2,1-7H3;1H/t21?,22?,26?,27-,28?,29?,32-,33+,34+;/m1./s1
• InChIKey: DGMODNSRFLWATI-ZHSNVNLESA-N

名称和登记号

名称

• IUPAC标准名: (2R,10R,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-yl 3-(3,5-dimethylpiperidin-1-yl)propanoate hydrochloride
• IUPAC传统名: (2R,10R,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-yl 3-(3,5-dimethylpiperidin-1-yl)propanoate hydrochloride

登记号

• PubChem SID: 164269164
• PubChem CID: 52994180

理论计算性质

• Acid pKa: 17.829681
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.090385
• LogD (pH = 7.4): 3.413397
• Log P: 5.462354
• 摩尔折射率: 157.9179 cm^3
• 极化性: 62.350586 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds