methyl 5-carbamimidoyl-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]pentanoate

• ChemBase编号: 187159
• 分子式: C30H44N4O5
• 平均质量: 540.69416
• 单一同位素质量: 540.33117053
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OC)CCCC(=N)N)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: COC(=O)C(NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C#C)C)C)CCCC(=N)N
• InChI: InChI=1S/C30H44N4O5/c1-5-30(37)16-13-23-21-10-9-19-17-20(11-14-28(19,2)22(21)12-15-29(23,30)3)34-39-18-26(35)33-24(27(36)38-4)7-6-8-25(31)32/h1,17,21-24,37H,6-16,18H2,2-4H3,(H3,31,32)(H,33,35)/t21?,22?,23?,24?,28-,29-,30+/m0/s1
• InChIKey: AJKMRZLROUQYQK-XNGKDKLTSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-carbamimidoyl-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]pentanoate
• IUPAC传统名: methyl 5-carbamimidoyl-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]pentanoate

登记号

• PubChem SID: 164243069
• PubChem CID: 71753108

理论计算性质

• Acid pKa: 12.06849
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.07385348
• LogD (pH = 7.4): -0.06764806
• Log P: 1.871856
• 摩尔折射率: 158.1624 cm^3
• 极化性: 57.634773 Å^3
• 极化表面积: 147.09 Å^2
• 可自由旋转的化学键: 10
• 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,Rotameres
• 分类: Rare Derivatives of Natural Compounds