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

• ChemBase编号: 193755
• 分子式: C30H37NO4
• 平均质量: 475.61908
• 单一同位素质量: 475.27225867
• SMILES: N1(C(=O)[C@H]2C34C([C@@]5(C([C@](C(=O)O)(CCC5)C)CC4)C)CC([C@H]2C1=O)C(=C3)C(C)C)c1ccccc1
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)[C@H]2[C@@H]1C13CCC4[C@](C3CC2C(=C1)C(C)C)(C)CCC[C@@]4(C)C(=O)O
• InChI: InChI=1S/C30H37NO4/c1-17(2)20-16-30-14-11-21-28(3,12-8-13-29(21,4)27(34)35)22(30)15-19(20)23-24(30)26(33)31(25(23)32)18-9-6-5-7-10-18/h5-7,9-10,16-17,19,21-24H,8,11-15H2,1-4H3,(H,34,35)/t19?,21?,22?,23-,24+,28+,29-,30?/m1/s1
• InChIKey: XFIWQQAILDPLJC-POFYSIHFSA-N

名称和登记号

名称

• IUPAC标准名: (5R,9R,13R,17R)-5,9-dimethyl-14,16-dioxo-15-phenyl-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)-19-isopropyl-5,9-dimethyl-14,16-dioxo-15-phenyl-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: 164249665
• PubChem CID: 16398176

理论计算性质

• Acid pKa: 4.1633964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8602207
• LogD (pH = 7.4): 2.1555865
• Log P: 5.2136197
• 摩尔折射率: 133.4842 cm^3
• 极化性: 52.415794 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds