(1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl acetate

• ChemBase编号: 186177
• 分子式: C25H39NO6
• 平均质量: 449.58026
• 单一同位素质量: 449.27773797
• SMILES: [C@@]123C4[C@@H]([C@@]5([C@@H]6[C@H]1C[C@@H]([C@@H]6OC(=O)C)[C@H](C5)OC)O)C[C@@H]2[C@](CN4CC)(CC[C@@H]3O)COC
• Canonical SMILES: COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)O
• InChI: InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16+,17+,18?,19+,20?,21+,22?,23+,24+,25-/m1/s1
• InChIKey: ZEBMMHUDQRRILP-WJGLWIAXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-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 acetate
• IUPAC传统名: (1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-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 acetate

登记号

• PubChem SID: 164242087
• PubChem CID: 441720

理论计算性质

• Acid pKa: 14.007983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.914988
• LogD (pH = 7.4): -2.8795738
• Log P: -0.4721
• 摩尔折射率: 117.4377 cm^3
• 极化性: 47.36344 Å^3
• 极化表面积: 88.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds