1-[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)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 210545
• 分子式: C28H40N2O6
• 平均质量: 500.627
• 单一同位素质量: 500.28863701
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)N4C(C(=O)O)CCC4)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(N1CCCC1C(=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/C28H40N2O6/c1-17(31)28(35)13-10-22-20-7-6-18-15-19(8-11-26(18,2)21(20)9-12-27(22,28)3)29-36-16-24(32)30-14-4-5-23(30)25(33)34/h15,20-23,35H,4-14,16H2,1-3H3,(H,33,34)/t20-,21+,22+,23?,26+,27+,28+/m1/s1
• InChIKey: QLRINTQOBWHXKO-GXEKFUIDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[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)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-[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)acetyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164266455
• PubChem CID: 71753242

理论计算性质

• Acid pKa: 3.847978
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1069129
• LogD (pH = 7.4): -0.33901042
• Log P: 2.336335
• 摩尔折射率: 133.4804 cm^3
• 极化性: 52.300163 Å^3
• 极化表面积: 116.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

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