2-({[(2R,5Z,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetic acid

• ChemBase编号: 186035
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)O)/CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: OC(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C21H31NO4/c1-20-9-7-14(22-26-12-19(24)25)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h11,15-18,23H,3-10,12H2,1-2H3,(H,24,25)/b22-14-/t15?,16?,17?,18?,20-,21-/m0/s1
• InChIKey: VDYLVWGBLQNNAW-QPQPRAOOSA-N

名称和登记号

名称

• IUPAC标准名: 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)acetic acid
• IUPAC传统名: ({[(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)acetic acid

登记号

• PubChem SID: 164241945
• PubChem CID: 16396451

理论计算性质

• Acid pKa: 4.062807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5927145
• LogD (pH = 7.4): 0.0030393193
• Log P: 2.7027552
• 摩尔折射率: 98.8184 cm^3
• 极化性: 38.81646 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 3
• 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