methyl 1-[2-({[(2R,5Z,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate

• ChemBase编号: 186047
• 分子式: C27H40N2O5
• 平均质量: 472.6169
• 单一同位素质量: 472.29372239
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)N3C(C(=O)OC)CCC3)/CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: COC(=O)C1CCCN1C(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C27H40N2O5/c1-26-12-10-18(28-34-16-24(31)29-14-4-5-22(29)25(32)33-3)15-17(26)6-7-19-20-8-9-23(30)27(20,2)13-11-21(19)26/h15,19-23,30H,4-14,16H2,1-3H3/b28-18-/t19?,20?,21?,22?,23?,26-,27-/m0/s1
• InChIKey: ADIJLNHTNIIQSP-AROIZIDISA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-({[(2R,5Z,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 1-[2-({[(2R,5Z,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate

登记号

• PubChem SID: 164241957
• PubChem CID: 16396453

理论计算性质

• Acid pKa: 16.63752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1063983
• LogD (pH = 7.4): 3.1128054
• Log P: 3.1128879
• 摩尔折射率: 128.574 cm^3
• 极化性: 50.608997 Å^3
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

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