1-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoyl]piperidine-4-carboxamide

• ChemBase编号: 224788
• 分子式: C30H50N2O4
• 平均质量: 502.729
• 单一同位素质量: 502.37705809
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)N1CCC(C(=O)N)CC1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCC(CC1)C(=O)N)C)C)O)C
• InChI: InChI=1S/C30H50N2O4/c1-18(4-7-26(35)32-14-10-19(11-15-32)28(31)36)22-5-6-23-27-24(9-13-30(22,23)3)29(2)12-8-21(33)16-20(29)17-25(27)34/h18-25,27,33-34H,4-17H2,1-3H3,(H2,31,36)/t18-,20+,21-,22-,23+,24+,25+,27+,29+,30-/m1/s1
• InChIKey: IRBKNVBEYNTIOH-DEVDBCIXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164280698
• PubChem CID: 52994385

理论计算性质

• Acid pKa: 16.161688
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6198754
• LogD (pH = 7.4): 2.619883
• Log P: 2.619883
• 摩尔折射率: 141.0935 cm^3
• 极化性: 55.99805 Å^3
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 5
• 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