(5R,9R,13R,17R)-15-(2-hydroxyethyl)-5,9-dimethyl-14,16-dioxo-19-(propan-2-yl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

• ChemBase编号: 187702
• 分子式: C26H37NO5
• 平均质量: 443.57568
• 单一同位素质量: 443.26717329
• SMILES: C123[C@@H]4C(=O)N(C(=O)[C@@H]4C(C(=C2)C(C)C)CC1[C@@]1(C([C@](C(=O)O)(CCC1)C)CC3)C)CCO
• Canonical SMILES: OCCN1C(=O)[C@H]2[C@@H](C1=O)C13CCC4[C@](C3CC2C(=C1)C(C)C)(C)CCC[C@@]4(C)C(=O)O
• InChI: InChI=1S/C26H37NO5/c1-14(2)16-13-26-9-6-17-24(3,7-5-8-25(17,4)23(31)32)18(26)12-15(16)19-20(26)22(30)27(10-11-28)21(19)29/h13-15,17-20,28H,5-12H2,1-4H3,(H,31,32)/t15?,17?,18?,19-,20+,24+,25-,26?/m1/s1
• InChIKey: OIKFDHXDOGJMOI-YZPZQQOPSA-N

名称和登记号

名称

• IUPAC标准名: (5R,9R,13R,17R)-15-(2-hydroxyethyl)-5,9-dimethyl-14,16-dioxo-19-(propan-2-yl)-15-azapentacyclo[10.5.2.0^1,^1^0.0^4,^9.0^1^3,^1^7]nonadec-18-ene-5-carboxylic acid
• IUPAC传统名: (5R,9R,13R,17R)-15-(2-hydroxyethyl)-19-isopropyl-5,9-dimethyl-14,16-dioxo-15-azapentacyclo[10.5.2.0^1,^1^0.0^4,^9.0^1^3,^1^7]nonadec-18-ene-5-carboxylic acid

登记号

• PubChem SID: 164243612
• PubChem CID: 16396884

理论计算性质

• Acid pKa: 4.175898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5240378
• LogD (pH = 7.4): -0.18415076
• Log P: 2.8655593
• 摩尔折射率: 119.9989 cm^3
• 极化性: 47.170666 Å^3
• 极化表面积: 94.91 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

• 分类: Derivatives & analogs of Natural Compounds