2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 199460
• 分子式: C28H38N2O3S
• 平均质量: 482.67792
• 单一同位素质量: 482.26031409
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NCc5sccc5)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NCc1cccs1)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C28H38N2O3S/c1-18(31)23-8-9-24-22-7-6-19-15-20(10-12-27(19,2)25(22)11-13-28(23,24)3)30-33-17-26(32)29-16-21-5-4-14-34-21/h4-5,14-15,22-25H,6-13,16-17H2,1-3H3,(H,29,32)/t22?,23?,24?,25?,27-,28+/m0/s1
• InChIKey: XLWMRUYWHMZZTI-WOYVOQFXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255370
• PubChem CID: 71753162

理论计算性质

• Acid pKa: 13.5658655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.060685
• LogD (pH = 7.4): 5.068022
• Log P: 5.068116
• 摩尔折射率: 135.3153 cm^3
• 极化性: 52.723454 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6
• 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