2-({[(2R,5Z,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetic acid

• ChemBase编号: 185186
• 分子式: C23H33NO7
• 平均质量: 435.51062
• 单一同位素质量: 435.2257024
• SMILES: [C@]12([C@@](C(=O)CO)(CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)O)/CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=C/C(=N\OCC(=O)O)/CC[C@]12C
• InChI: InChI=1S/C23H33NO7/c1-21-7-5-14(24-31-12-19(28)29)9-13(21)3-4-15-16-6-8-23(30,18(27)11-25)22(16,2)10-17(26)20(15)21/h9,15-17,20,25-26,30H,3-8,10-12H2,1-2H3,(H,28,29)/b24-14-/t15?,16?,17?,20?,21-,22-,23-/m0/s1
• InChIKey: WXAWNCDYPXVODT-LJZBBQAYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,5Z,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-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)-14,17-dihydroxy-14-(2-hydroxyacetyl)-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: 164241096
• PubChem CID: 16396206

理论计算性质

• Acid pKa: 4.015772
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.49608052
• LogD (pH = 7.4): -2.0872784
• Log P: 0.6524881
• 摩尔折射率: 111.7886 cm^3
• 极化性: 43.901875 Å^3
• 极化表面积: 136.65 Å^2
• 可自由旋转的化学键: 5
• 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