2-({[(2R,5Z,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 201940
• 分子式: C29H39N3O6
• 平均质量: 525.63646
• 单一同位素质量: 525.28388598
• SMILES: [C@]12([C@@](C(=O)CO)(CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)NCc4ccncc4)/CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=C/C(=N\OCC(=O)NCc3ccncc3)/CC[C@]12C
• InChI: InChI=1S/C29H39N3O6/c1-27-9-5-20(32-38-17-25(36)31-15-18-7-11-30-12-8-18)13-19(27)3-4-21-22-6-10-29(37,24(35)16-33)28(22,2)14-23(34)26(21)27/h7-8,11-13,21-23,26,33-34,37H,3-6,9-10,14-17H2,1-2H3,(H,31,36)/b32-20-/t21?,22?,23?,26?,27-,28-,29-/m0/s1
• InChIKey: FRVGSEGYMCIAHB-UDESDKEXSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,5Z,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-({[(2R,5Z,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-4-ylmethyl)acetamide

登记号

• PubChem SID: 164257850
• PubChem CID: 16399966

理论计算性质

• Acid pKa: 12.567498
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.9503039
• LogD (pH = 7.4): 1.0624481
• Log P: 1.0641243
• 摩尔折射率: 140.9632 cm^3
• 极化性: 55.072292 Å^3
• 极化表面积: 141.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds