1-[2-({[(2R,5Z,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)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 201621
• 分子式: C28H40N2O8
• 平均质量: 532.6258
• 单一同位素质量: 532.27846625
• SMILES: [C@]12([C@@](C(=O)CO)(CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)N4C(C(=O)O)CCC4)/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)N3CCCC3C(=O)O)/CC[C@]12C
• InChI: InChI=1S/C28H40N2O8/c1-26-9-7-17(29-38-15-23(34)30-11-3-4-20(30)25(35)36)12-16(26)5-6-18-19-8-10-28(37,22(33)14-31)27(19,2)13-21(32)24(18)26/h12,18-21,24,31-32,37H,3-11,13-15H2,1-2H3,(H,35,36)/b29-17-/t18?,19?,20?,21?,24?,26-,27-,28-/m0/s1
• InChIKey: VZZJSFVYWFBQAC-RVHBAYTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(2R,5Z,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)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-[2-({[(2R,5Z,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)acetyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164257531
• PubChem CID: 16399892

理论计算性质

• Acid pKa: 3.8198843
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -1.0186027
• LogD (pH = 7.4): -2.4650543
• Log P: 0.226193
• 摩尔折射率: 136.7751 cm^3
• 极化性: 53.616657 Å^3
• 极化表面积: 156.96 Å^2
• 可自由旋转的化学键: 6
• 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