1-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 209515
• 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)O)CCC3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: OC(=O)C1CCCN1C(=O)CO/N=C/1\CC[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/C27H40N2O5/c1-25-11-8-18(28-34-16-23(30)29-14-4-5-22(29)24(31)32)15-17(25)6-7-19-20(25)9-12-26(2)21(19)10-13-27(26,3)33/h15,19-22,33H,4-14,16H2,1-3H3,(H,31,32)/t19-,20+,21+,22?,25+,26+,27+/m1/s1
• InChIKey: JNVAHMSLSQXLSL-XYWVCPMVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[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-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[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: 164265425
• PubChem CID: 16402819

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): 1.3519001
• LogD (pH = 7.4): -0.09419773
• Log P: 2.5864093
• 摩尔折射率: 128.4431 cm^3
• 极化性: 50.360313 Å^3
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.8387794
• 质子受体: 6

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Rare Derivatives of Natural Compounds