2-({[(1S,2R,10S,11S,14R,15S,17S)-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-2-ylmethyl)acetamide

• ChemBase编号: 210014
• 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)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N/OCC(=O)NCc4ncccc4)/CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)NCc3ccccn3)/CC[C@]12C
• InChI: InChI=1S/C29H39N3O6/c1-27-10-8-19(32-38-17-25(36)31-15-20-5-3-4-12-30-20)13-18(27)6-7-21-22-9-11-29(37,24(35)16-33)28(22,2)14-23(34)26(21)27/h3-5,12-13,21-23,26,33-34,37H,6-11,14-17H2,1-2H3,(H,31,36)/t21-,22-,23-,26+,27-,28-,29-/m0/s1
• InChIKey: FXKBKGGAPRRXSX-KAQKJVHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1S,2R,10S,11S,14R,15S,17S)-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-2-ylmethyl)acetamide
• IUPAC传统名: 2-({[(1S,2R,10S,11S,14R,15S,17S)-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-2-ylmethyl)acetamide

登记号

• PubChem SID: 164265924
• PubChem CID: 71753231

理论计算性质

• Acid pKa: 12.4769
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.1234274
• LogD (pH = 7.4): 1.1453084
• Log P: 1.1455963
• 摩尔折射率: 140.441 cm^3
• 极化性: 55.073364 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: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds