2-[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)acetamido]acetic acid

• ChemBase编号: 208508
• 分子式: C25H36N2O6
• 平均质量: 460.56314
• 单一同位素质量: 460.25733688
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NCC(=O)O)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NCC(=O)O)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
• InChI: InChI=1S/C25H36N2O6/c1-15(28)25(32)11-8-20-18-5-4-16-12-17(27-33-14-21(29)26-13-22(30)31)6-9-23(16,2)19(18)7-10-24(20,25)3/h12,18-20,32H,4-11,13-14H2,1-3H3,(H,26,29)(H,30,31)/t18-,19+,20+,23+,24+,25+/m1/s1
• InChIKey: MAPFPOBNGDJZDM-MWGRHRFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[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)acetamido]acetic acid
• 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)acetamido]acetic acid

登记号

• PubChem SID: 164264418
• PubChem CID: 71753201

理论计算性质

• Acid pKa: 3.205382
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.17236914
• LogD (pH = 7.4): -1.2115048
• Log P: 1.4009975
• 摩尔折射率: 121.2974 cm^3
• 极化性: 47.51776 Å^3
• 极化表面积: 125.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds