(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,18R)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl benzoate

• ChemBase编号: 206020
• 分子式: C36H49NO12
• 平均质量: 687.77376
• 单一同位素质量: 687.32547601
• SMILES: [C@@]123C4[C@@]([C@@H](C[C@@H]3OC)OC(=O)C)(CN(C1[C@H]([C@@]1([C@H]3[C@H]([C@@]([C@H]([C@@H]1O)OC)(C[C@@H]23)O)OC(=O)c1ccccc1)OC(=O)C)[C@@H]4OC)CC)COC
• Canonical SMILES: COC[C@@]12CN(CC)C3[C@]4(C2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1OC(=O)C)OC
• InChI: InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24?,25+,26+,27?,28?,29+,30-,31+,33+,34-,35+,36-/m1/s1
• InChIKey: RIPYIJVYDYCPKW-ASFAXCAXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,18R)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl benzoate
• IUPAC传统名: (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,18R)-8,14-bis(acetyloxy)-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl benzoate

登记号

• PubChem SID: 164261930
• PubChem CID: 16401501

理论计算性质

• Acid pKa: 12.539584
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): -3.5662472
• LogD (pH = 7.4): -2.695205
• Log P: -0.10209498
• 摩尔折射率: 170.9562 cm^3
• 极化性: 69.16939 Å^3
• 极化表面积: 159.52 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds