2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetic acid

• ChemBase编号: 190166
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)O)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: OC(=O)CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C22H31NO4/c1-20-9-6-15(23-27-13-19(24)25)12-14(20)4-5-16-17(20)7-10-21(2)18(16)8-11-22(21,3)26/h6,9,12,16-18,26H,4-5,7-8,10-11,13H2,1-3H3,(H,24,25)/t16?,17?,18?,20-,21-,22-/m0/s1
• InChIKey: RLZYCYTZQGHRMD-GSQPBCFPSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetic acid
• IUPAC传统名: ({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetic acid

登记号

• PubChem SID: 164246076
• PubChem CID: 16397446

理论计算性质

• Acid pKa: 3.4976737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8114479
• LogD (pH = 7.4): 0.26079792
• Log P: 2.699065
• 摩尔折射率: 104.5499 cm^3
• 极化性: 40.40971 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: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds