methyl 2-[2-({[(1S,2R,5Z,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3-(1H-imidazol-5-yl)propanoate

• ChemBase编号: 210778
• 分子式: C29H40N4O5
• 平均质量: 524.6517
• 单一同位素质量: 524.2998704
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc3[nH]cnc3)/C=C2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: COC(=O)C(Cc1cnc[nH]1)NC(=O)CO/N=C\1/C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C29H40N4O5/c1-27-10-7-19(33-38-16-25(34)32-24(26(35)37-4)14-20-15-30-17-31-20)13-18(27)5-6-21-22(27)8-11-28(2)23(21)9-12-29(28,3)36/h7,10,13,15,17,21-24,36H,5-6,8-9,11-12,14,16H2,1-4H3,(H,30,31)(H,32,34)/b33-19-/t21-,22+,23+,24?,27+,28+,29+/m1/s1
• InChIKey: BULBTDPFRMAGQW-FCHQDWSXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({[(1S,2R,5Z,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3-(1H-imidazol-5-yl)propanoate
• IUPAC传统名: methyl 2-[2-({[(1S,2R,5Z,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3-(3H-imidazol-4-yl)propanoate

登记号

• PubChem SID: 164266688
• PubChem CID: 16403484

理论计算性质

• Acid pKa: 11.811141
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8079162
• LogD (pH = 7.4): 2.2850833
• Log P: 2.3477783
• 摩尔折射率: 144.1781 cm^3
• 极化性: 55.667553 Å^3
• 极化表面积: 125.9 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds