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-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]acetamide

• ChemBase编号: 190612
• 分子式: C39H55N3O3
• 平均质量: 613.8723
• 单一同位素质量: 613.42434264
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCC3(CC(N(CC3C)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(CC(C)N(CC3C)C)c3ccccc3)/CC[C@]12C
• InChI: InChI=1S/C39H55N3O3/c1-7-39(44)20-17-34-32-14-13-30-23-31(15-18-36(30,4)33(32)16-19-37(34,39)5)41-45-26-35(43)40-22-21-38(29-11-9-8-10-12-29)24-28(3)42(6)25-27(38)2/h1,8-12,23,27-28,32-34,44H,13-22,24-26H2,2-6H3,(H,40,43)/t27?,28?,32?,33?,34?,36-,37-,38?,39-/m0/s1
• InChIKey: ACCZPKBWXZLDOB-PTMFCCHZSA-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-(1,2,5-trimethyl-4-phenylpiperidin-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-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164246522
• PubChem CID: 16397569

理论计算性质

• Acid pKa: 15.45629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4359632
• LogD (pH = 7.4): 3.5709057
• Log P: 5.868853
• 摩尔折射率: 181.4147 cm^3
• 极化性: 70.90446 Å^3
• 极化表面积: 74.16 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: Rare Derivatives of Natural Compounds