(1R,2S,4R,5R,6S,7S,8S,9R,13R,14R,16S,18R)-8-(acetyloxy)-11-ethyl-2,5,7,14-tetrahydroxy-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: 193830
• 分子式: C34H47NO12
• 平均质量: 661.73648
• 单一同位素质量: 661.30982595
• SMILES: [C@@]123[C@]4(C5[C@@]([C@H]6C2N(C[C@@](C1[C@H]6OC)([C@@H](C[C@@H]3OC)O)COC)CC)([C@H]([C@@H]([C@]([C@@H]5OC(=O)c1ccccc1)(C4)O)OC)O)OC(=O)C)O
• Canonical SMILES: COC[C@@]12CN(CC)C3[C@]4(C2[C@@H](OC)[C@H]3[C@@]2(C3[C@@]4(O)C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC
• InChI: InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23?,24?,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1
• InChIKey: GMSKTJVHWUUOMY-RISBRAIYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R,5R,6S,7S,8S,9R,13R,14R,16S,18R)-8-(acetyloxy)-11-ethyl-2,5,7,14-tetrahydroxy-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: (1R,2S,4R,5R,6S,7S,8S,9R,13R,14R,16S,18R)-8-(acetyloxy)-11-ethyl-2,5,7,14-tetrahydroxy-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: 164249740
• PubChem CID: 16398192

理论计算性质

• Acid pKa: 12.456964
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): -4.8750253
• LogD (pH = 7.4): -3.5231097
• Log P: -1.514235
• 摩尔折射率: 162.9284 cm^3
• 极化性: 65.98211 Å^3
• 极化表面积: 173.68 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds