2-[2-({[(1S,2R,10S,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylpentanoic acid

• ChemBase编号: 209011
• 分子式: C29H44N2O5
• 平均质量: 500.67006
• 单一同位素质量: 500.32502252
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)O)C(CC)C)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2C(=O)C)C)C)C
• InChI: InChI=1S/C29H44N2O5/c1-6-17(2)26(27(34)35)30-25(33)16-36-31-20-11-13-28(4)19(15-20)7-8-21-23-10-9-22(18(3)32)29(23,5)14-12-24(21)28/h15,17,21-24,26H,6-14,16H2,1-5H3,(H,30,33)(H,34,35)/t17?,21-,22?,23-,24-,26?,28-,29+/m0/s1
• InChIKey: PLKXUFTWZZOUBY-OCNHOEQGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(1S,2R,10S,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylpentanoic acid
• IUPAC传统名: 2-[2-({[(1S,2R,10S,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylpentanoic acid

登记号

• PubChem SID: 164264921
• PubChem CID: 71753217

理论计算性质

• Acid pKa: 4.0517073
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1050987
• LogD (pH = 7.4): 1.5492127
• Log P: 4.2111506
• 摩尔折射率: 137.9879 cm^3
• 极化性: 54.212246 Å^3
• 极化表面积: 105.06 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