[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-2-yl]methylidene}amino]urea

• ChemBase编号: 208976
• 分子式: C24H35N3O6
• 平均质量: 461.5512
• 单一同位素质量: 461.25258586
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)/C=N/NC(=O)N)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)/C=N/NC(=O)N
• InChI: InChI=1S/C24H35N3O6/c1-21-6-3-17-18(24(21,32)9-5-16(21)14-10-19(29)33-12-14)4-8-23(31)11-15(28)2-7-22(17,23)13-26-27-20(25)30/h10,13,15-18,28,31-32H,2-9,11-12H2,1H3,(H3,25,27,30)/b26-13+/t15-,16+,17-,18+,21+,22-,23-,24-/m0/s1
• InChIKey: GFJQQPYCTIQFPJ-BIRRBMNTSA-N

名称和登记号

名称

• IUPAC标准名: [(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-2-yl]methylidene}amino]urea
• IUPAC传统名: (E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-2-yl]methylidene}aminourea

登记号

• PubChem SID: 164264886
• PubChem CID: 15838505

理论计算性质

• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.05099742
• LogD (pH = 7.4): -0.4643579
• Log P: -0.041996226
• 摩尔折射率: 119.5166 cm^3
• 极化性: 46.84084 Å^3
• 极化表面积: 154.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.1826305

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds