(2R,3R,4S,5R,6S,8R,12R,13R,16S,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-ol hydrochloride

• ChemBase编号: 206269
• 分子式: C26H42ClNO7
• 平均质量: 516.06718
• 单一同位素质量: 515.26498037
• SMILES: [C@]123[C@@]4([C@@H]5[C@H](C67[C@H]1N(C[C@@]([C@H]6[C@@H]2O)(CC[C@@H]7OC)COC)CC)C[C@@H]([C@@H]5OC)[C@H](C4)OC)OCO3.Cl
• Canonical SMILES: COC[C@]12CC[C@@H](C34[C@@H]2[C@H](O)[C@@]2([C@@H]3N(C1)CC)OCO[C@@]12[C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)OC.Cl
• InChI: InChI=1S/C26H41NO7.ClH/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25;/h14-22,28H,6-13H2,1-5H3;1H/t14-,15-,16+,17+,18?,19+,20?,21+,22-,23+,24-,25?,26+;/m1./s1
• InChIKey: FMRSFYPUPMOCEI-WCXVGGJTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6S,8R,12R,13R,16S,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1^2,^5.0^1,^1^3.0^3,^8.0^8,^1^2.0^1^6,^2^0]docosan-21-ol hydrochloride
• IUPAC传统名: (2R,3R,4S,5R,6S,8R,12R,13R,16S,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1^2,^5.0^1,^1^3.0^3,^8.0^8,^1^2.0^1^6,^2^0]docosan-21-ol hydrochloride

登记号

• PubChem SID: 164262179
• PubChem CID: 52994001

理论计算性质

• Acid pKa: 13.59206
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.5967185
• LogD (pH = 7.4): -2.3159277
• Log P: -0.21018112
• 摩尔折射率: 122.6579 cm^3
• 极化性: 49.884697 Å^3
• 极化表面积: 78.85 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
• 简要说明: Diastereomers
• 分类: Genuine Natural Compounds