(5R,9R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-(propan-2-yl)-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

• ChemBase编号: 193827
• 分子式: C30H38N2O6S
• 平均质量: 554.69752
• 单一同位素质量: 554.24505795
• 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)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C1N(c2ccc(cc2)S(=O)(=O)N)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/C30H38N2O6S/c1-16(2)20-15-30-13-10-21-28(3,11-5-12-29(21,4)27(35)36)22(30)14-19(20)23-24(30)26(34)32(25(23)33)17-6-8-18(9-7-17)39(31,37)38/h6-9,15-16,19,21-24H,5,10-14H2,1-4H3,(H,35,36)(H2,31,37,38)/t19?,21?,22?,23-,24+,28+,29-,30?/m1/s1
• InChIKey: HXKZTHFOFMXRSX-POFYSIHFSA-N

名称和登记号

名称

• IUPAC标准名: (5R,9R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-(propan-2-yl)-15-(4-sulfamoylphenyl)-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-(4-sulfamoylphenyl)-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: 164249737
• PubChem CID: 16398190

理论计算性质

• Acid pKa: 4.140434
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4444163
• LogD (pH = 7.4): 0.74577576
• Log P: 3.8196507
• 摩尔折射率: 145.6421 cm^3
• 极化性: 57.734577 Å^3
• 极化表面积: 134.84 Å^2
• 可自由旋转的化学键: 4
• 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