(1R,2R,4S,5S,7R,8R,9R,13R,16S,17R)-11-ethyl-4,7-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-16-yl benzoate

• ChemBase编号: 203362
• 分子式: C29H37NO4
• 平均质量: 463.60838
• 单一同位素质量: 463.27225867
• SMILES: [C@]123C4[C@H]([C@@]56[C@H]1C[C@@H]([C@H](C(=C)[C@H]5O)C6)O)C[C@@H]2[C@](CN4CC)(CC[C@@H]3OC(=O)c1ccccc1)C
• Canonical SMILES: CCN1C[C@]2(C)CC[C@@H]([C@@]34C1[C@@H](C[C@H]23)[C@]12[C@H]4C[C@@H]([C@@H](C1)C(=C)[C@H]2O)O)OC(=O)c1ccccc1
• InChI: InChI=1S/C29H37NO4/c1-4-30-15-27(3)11-10-23(34-26(33)17-8-6-5-7-9-17)29-21(27)12-19(24(29)30)28-14-18(16(2)25(28)32)20(31)13-22(28)29/h5-9,18-25,31-32H,2,4,10-15H2,1,3H3/t18?,19-,20-,21?,22+,23-,24?,25+,27-,28-,29+/m0/s1
• InChIKey: CHQAPVIVKFPRBM-YIGZGLFBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4S,5S,7R,8R,9R,13R,16S,17R)-11-ethyl-4,7-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1^5,^8.0^1,^1^0.0^2,^8.0^1^3,^1^7]nonadecan-16-yl benzoate
• IUPAC传统名: (1R,2R,4S,5S,7R,8R,9R,13R,16S,17R)-11-ethyl-4,7-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1^5,^8.0^1,^1^0.0^2,^8.0^1^3,^1^7]nonadecan-16-yl benzoate

登记号

• PubChem SID: 164259272
• PubChem CID: 71753178

理论计算性质

• Acid pKa: 14.055712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44086838
• LogD (pH = 7.4): 0.40114376
• Log P: 3.0261862
• 摩尔折射率: 129.5106 cm^3
• 极化性: 51.572754 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Genuine Natural Compounds