(3S,5R,8R,9R,11R,14R,17R,18S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl acetate

• ChemBase编号: 206531
• 分子式: C22H29NO5
• 平均质量: 387.46936
• 单一同位素质量: 387.20457303
• SMILES: [C@@]12([C@]34[C@H](C56[C@H]1N1C([C@@H]5[C@](C1)(C[C@@H](C6)OC(=O)C)C)C4)[C@@H]([C@H](C2O)C(=C)C3)O)O
• Canonical SMILES: CC(=O)O[C@H]1C[C@@]2(C)CN3[C@@H]4C5(C1)[C@@H]2C3C[C@]12[C@H]5[C@H](O)[C@H](C([C@]41O)O)C(=C)C2
• InChI: InChI=1S/C22H29NO5/c1-9-4-20-7-12-15-19(3)5-11(28-10(2)24)6-21(15)16(20)14(25)13(9)17(26)22(20,27)18(21)23(12)8-19/h11-18,25-27H,1,4-8H2,2-3H3/t11-,12?,13+,14+,15?,16?,17?,18+,19-,20+,21?,22-/m0/s1
• InChIKey: XGTNTUKODZZCGL-WOPNLCDOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,8R,9R,11R,14R,17R,18S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^1,^8.0^5,^1^7.0^7,^1^6.0^9,^1^4.0^1^4,^1^8]nonadecan-3-yl acetate
• IUPAC传统名: (3S,5R,8R,9R,11R,14R,17R,18S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^1,^8.0^5,^1^7.0^7,^1^6.0^9,^1^4.0^1^4,^1^8]nonadecan-3-yl acetate

登记号

• PubChem SID: 164262441
• PubChem CID: 44891351

理论计算性质

• Acid pKa: 12.813621
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.2148395
• LogD (pH = 7.4): -2.5344865
• Log P: -1.1368196
• 摩尔折射率: 98.698 cm^3
• 极化性: 40.105286 Å^3
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds