4-[2-({[(2R,5E,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-hydroxy-3,3-dimethylbutanoic acid

• ChemBase编号: 199076
• 分子式: C29H44N2O9
• 平均质量: 564.66766
• 单一同位素质量: 564.304681
• SMILES: [C@]12([C@@](C(=O)CO)(CCC1C1C([C@@]3(C(=C/C(=N/OCC(=O)NCC(C(C(=O)O)O)(C)C)/CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=C/C(=N/OCC(=O)NCC(C(C(=O)O)O)(C)C)/CC[C@]12C
• InChI: InChI=1S/C29H44N2O9/c1-26(2,24(36)25(37)38)15-30-22(35)14-40-31-17-7-9-27(3)16(11-17)5-6-18-19-8-10-29(39,21(34)13-32)28(19,4)12-20(33)23(18)27/h11,18-20,23-24,32-33,36,39H,5-10,12-15H2,1-4H3,(H,30,35)(H,37,38)/b31-17+/t18?,19?,20?,23?,24?,27-,28-,29-/m0/s1
• InChIKey: NGECZSLVPXAILM-GRAREAHUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({[(2R,5E,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-hydroxy-3,3-dimethylbutanoic acid
• IUPAC传统名: 4-[2-({[(2R,5E,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-hydroxy-3,3-dimethylbutanoic acid

登记号

• PubChem SID: 164254986
• PubChem CID: 16399323

理论计算性质

• Acid pKa: 3.838469
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -1.2867877
• LogD (pH = 7.4): -2.7456532
• Log P: -0.051992346
• 摩尔折射率: 144.2544 cm^3
• 极化性: 56.82359 Å^3
• 极化表面积: 185.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

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