(4R)-N-(pyridin-2-ylmethyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 226656
• 分子式: C30H46N2O4
• 平均质量: 498.69724
• 单一同位素质量: 498.34575796
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)NCc1ncccc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCc1ccccn1)C)C)O)C
• InChI: InChI=1S/C30H46N2O4/c1-18(7-10-27(36)32-17-20-6-4-5-13-31-20)22-8-9-23-28-24(16-26(35)30(22,23)3)29(2)12-11-21(33)14-19(29)15-25(28)34/h4-6,13,18-19,21-26,28,33-35H,7-12,14-17H2,1-3H3,(H,32,36)/t18-,19+,21-,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1
• InChIKey: XKTNGPORTGIVCX-ANGOZFNYSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(pyridin-2-ylmethyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC传统名: (4R)-N-(pyridin-2-ylmethyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164282566
• PubChem CID: 71753814

理论计算性质

• Acid pKa: 15.356524
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.4695168
• LogD (pH = 7.4): 2.487269
• Log P: 2.4875004
• 摩尔折射率: 139.4417 cm^3
• 极化性: 55.61968 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 6
• 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