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

• ChemBase编号: 186251
• 分子式: C29H42N2O5
• 平均质量: 498.65418
• 单一同位素质量: 498.30937245
• SMILES: [C@@]12(C(C3C([C@@]4(C(=C/C(=N\OCC(=O)N5C(C(=O)OC)CCC5)/CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: COC(=O)C1CCCN1C(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C29H42N2O5/c1-18(32)22-9-10-23-21-8-7-19-16-20(11-13-28(19,2)24(21)12-14-29(22,23)3)30-36-17-26(33)31-15-5-6-25(31)27(34)35-4/h16,21-25H,5-15,17H2,1-4H3/b30-20-/t21?,22?,23?,24?,25?,28-,29+/m0/s1
• InChIKey: RQSJGCMQZQAWHV-RROACIHVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-({[(2R,5Z,15S)-14-acetyl-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-acetyl-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: 164242161
• PubChem CID: 16396526

理论计算性质

• Acid pKa: 16.636774
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8886373
• LogD (pH = 7.4): 3.8959744
• Log P: 3.8960688
• 摩尔折射率: 136.8495 cm^3
• 极化性: 53.739437 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds