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

• ChemBase编号: 192928
• 分子式: C28H39N3O6
• 平均质量: 513.62576
• 单一同位素质量: 513.28388598
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)CCC(=O)N)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C[C@@]12CC/C(=N\OCC(=O)NC(C(=O)O)CCC(=O)N)/C=C2CCC2C1CC[C@]1(C2CC[C@]1(O)C#C)C
• InChI: InChI=1S/C28H39N3O6/c1-4-28(36)14-11-21-19-6-5-17-15-18(9-12-26(17,2)20(19)10-13-27(21,28)3)31-37-16-24(33)30-22(25(34)35)7-8-23(29)32/h1,15,19-22,36H,5-14,16H2,2-3H3,(H2,29,32)(H,30,33)(H,34,35)/t19?,20?,21?,22?,26-,27-,28+/m0/s1
• InChIKey: RKAXLDHTTPHZOB-SKBQEGAYSA-N

名称和登记号

名称

• IUPAC标准名: 4-carbamoyl-2-[2-({[(2R,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]butanoic acid
• IUPAC传统名: 4-carbamoyl-2-[2-({[(2R,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]butanoic acid

登记号

• PubChem SID: 164248838
• PubChem CID: 16397953

理论计算性质

• Acid pKa: 3.7877645
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.26165733
• LogD (pH = 7.4): -1.6740129
• Log P: 0.9976767
• 摩尔折射率: 136.1982 cm^3
• 极化性: 53.08218 Å^3
• 极化表面积: 151.31 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: Rare Derivatives of Natural Compounds