2-({[(2R,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-{2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl}acetamide

• ChemBase编号: 190259
• 分子式: C39H54N2O4
• 平均质量: 614.85706
• 单一同位素质量: 614.40835822
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCC3(CC(OCC3)C(C)C)c3ccccc3)/CC2)CCC2C1CC[C@]1(C2CC[C@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NCCC3(CCOC(C3)C(C)C)c3ccccc3)/CC[C@]12C
• InChI: InChI=1S/C39H54N2O4/c1-6-39(43)19-16-33-31-13-12-29-24-30(14-17-36(29,4)32(31)15-18-37(33,39)5)41-45-26-35(42)40-22-20-38(28-10-8-7-9-11-28)21-23-44-34(25-38)27(2)3/h1,7-11,24,27,31-34,43H,12-23,25-26H2,2-5H3,(H,40,42)/t31?,32?,33?,34?,36-,37-,38?,39-/m0/s1
• InChIKey: JISYTCWHNSEYLK-UHXKVHPOSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-{2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl}acetamide
• IUPAC传统名: 2-({[(2R,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(2-isopropyl-4-phenyloxan-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164246169
• PubChem CID: 16397477

理论计算性质

• Acid pKa: 15.3827305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.3197803
• LogD (pH = 7.4): 6.32568
• Log P: 6.3257556
• 摩尔折射率: 178.9631 cm^3
• 极化性: 70.06107 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 8
• 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: Rare Derivatives of Natural Compounds