2-({[(2R,15S)-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: 193081
• 分子式: C37H54N2O4
• 平均质量: 590.83566
• 单一同位素质量: 590.40835822
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCCC3(CC(OCC3)C(C)C)c3ccccc3)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C)NCCC1(CCOC(C1)C(C)C)c1ccccc1
• InChI: InChI=1S/C37H54N2O4/c1-25(2)32-23-37(19-21-42-32,26-8-6-5-7-9-26)18-20-38-34(41)24-43-39-28-14-16-35(3)27(22-28)10-11-29-30-12-13-33(40)36(30,4)17-15-31(29)35/h5-9,22,25,29-33,40H,10-21,23-24H2,1-4H3,(H,38,41)/t29?,30?,31?,32?,33?,35-,36-,37?/m0/s1
• InChIKey: LXJJPMRXQSENFL-VEUANSGZSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,15S)-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,15S)-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: 164248991
• PubChem CID: 71753142

理论计算性质

• Acid pKa: 15.3827305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.166973
• LogD (pH = 7.4): 6.1738157
• Log P: 6.1739035
• 摩尔折射率: 171.4933 cm^3
• 极化性: 67.474304 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: Derivatives & analogs of Natural Compounds