(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol; perchloric acid

• ChemBase编号: 184239
• 分子式: C26H44ClNO11
• 平均质量: 582.08066
• 单一同位素质量: 581.26028891
• SMILES: [C@@]12([C@@]3([C@@H]4[C@H]([C@@]56C1N(C[C@@]([C@H]5[C@@H]2OC)(CC[C@@H]6OC)COC)CC)C[C@@H]([C@@H]4OC)[C@H](C3)OC)O)O.[Cl](=O)(=O)(=O)O
• Canonical SMILES: O[Cl](=O)(=O)=O.COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@@](C3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC
• InChI: InChI=1S/C26H43NO7.ClHO4/c1-7-27-12-23(13-30-2)9-8-17(32-4)25-15-10-14-16(31-3)11-24(28,18(15)19(14)33-5)26(29,22(25)27)21(34-6)20(23)25;2-1(3,4)5/h14-22,28-29H,7-13H2,1-6H3;(H,2,3,4,5)/t14-,15-,16+,17+,18?,19+,20?,21+,22?,23+,24-,25+,26+;/m1./s1
• InChIKey: WSHKXDWYAYMUDF-HNEIWNFXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-8,9-diol; perchloric acid
• IUPAC传统名: (1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-8,9-diol; perchloric acid

登记号

• PubChem SID: 164240149
• PubChem CID: 52993358

理论计算性质

• Acid pKa: 12.227251
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.2373943
• LogD (pH = 7.4): -3.2188723
• Log P: -0.79188365
• 摩尔折射率: 125.0662 cm^3
• 极化性: 50.53154 Å^3
• 极化表面积: 89.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HClO4
• 分类: Rare Genuine Natural Compounds