2-[2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 208785
• 分子式: C28H40N2O5S
• 平均质量: 516.6926
• 单一同位素质量: 516.26579339
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)CCSC)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C[C@@]12CCC(=NOCC(=O)NC(C(=O)O)CCSC)C=C2CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@]1(O)C#C)C
• InChI: InChI=1S/C28H40N2O5S/c1-5-28(34)14-10-22-20-7-6-18-16-19(8-12-26(18,2)21(20)9-13-27(22,28)3)30-35-17-24(31)29-23(25(32)33)11-15-36-4/h1,16,20-23,34H,6-15,17H2,2-4H3,(H,29,31)(H,32,33)/t20-,21+,22+,23?,26+,27+,28-/m1/s1
• InChIKey: HLVVXQCDJZNGQM-OQMVNJIZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-[2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164264695
• PubChem CID: 71753210

理论计算性质

• Acid pKa: 3.910757
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6950605
• LogD (pH = 7.4): 0.19230817
• Log P: 2.8939393
• 摩尔折射率: 140.6743 cm^3
• 极化性: 54.891792 Å^3
• 极化表面积: 108.22 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