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

• ChemBase编号: 186381
• 分子式: C23H33NO5
• 平均质量: 403.51182
• 单一同位素质量: 403.23587316
• SMILES: [C@]12([C@](CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)O)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: OC(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C23H33NO5/c1-14(25)23(28)11-8-19-17-5-4-15-12-16(24-29-13-20(26)27)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,28H,4-11,13H2,1-3H3,(H,26,27)/b24-16-/t17?,18?,19?,21-,22-,23-/m0/s1
• InChIKey: NMRMMCZURGCYED-OTYWNRCGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,5Z,14R,15S)-14-acetyl-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,14R,15S)-14-acetyl-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: 164242291
• PubChem CID: 16396567

理论计算性质

• Acid pKa: 4.0422907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6291268
• LogD (pH = 7.4): 0.038767077
• Log P: 2.756026
• 摩尔折射率: 108.4939 cm^3
• 极化性: 42.58935 Å^3
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 4
• 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