2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 208740
• 分子式: C31H42N2O5
• 平均质量: 522.67558
• 单一同位素质量: 522.30937245
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NCCc4ccc(cc4)O)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C31H42N2O5/c1-20(34)31(37)16-12-27-25-9-6-22-18-23(10-14-29(22,2)26(25)11-15-30(27,31)3)33-38-19-28(36)32-17-13-21-4-7-24(35)8-5-21/h4-5,7-8,18,25-27,35,37H,6,9-17,19H2,1-3H3,(H,32,36)/t25-,26+,27+,29+,30+,31+/m1/s1
• InChIKey: MXTMUXIRRMPEBU-BWYFLFFXSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-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-hydroxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-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-hydroxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164264650
• PubChem CID: 71753209

理论计算性质

• Acid pKa: 9.504311
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.3861647
• LogD (pH = 7.4): 4.389438
• Log P: 4.3929057
• 摩尔折射率: 146.5613 cm^3
• 极化性: 57.140102 Å^3
• 极化表面积: 108.22 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