5-[2-({[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoic acid

• ChemBase编号: 210264
• 分子式: C28H42N2O8
• 平均质量: 534.64168
• 单一同位素质量: 534.29411631
• SMILES: [C@]12([C@@](C(=O)CO)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N/OCC(=O)NCCCCC(=O)O)/CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)NCCCCC(=O)O)/CC[C@]12C
• InChI: InChI=1S/C28H42N2O8/c1-26-10-8-18(30-38-16-23(34)29-12-4-3-5-24(35)36)13-17(26)6-7-19-20-9-11-28(37,22(33)15-31)27(20,2)14-21(32)25(19)26/h13,19-21,25,31-32,37H,3-12,14-16H2,1-2H3,(H,29,34)(H,35,36)/t19-,20-,21-,25+,26-,27-,28-/m0/s1
• InChIKey: AIHZHCQTJZXZEQ-AYVLZSQQSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({[(1S,2R,10S,11S,14R,15S,17S)-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)acetamido]pentanoic acid
• IUPAC传统名: 5-[2-({[(1S,2R,10S,11S,14R,15S,17S)-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)acetamido]pentanoic acid

登记号

• PubChem SID: 164266174
• PubChem CID: 16403207

理论计算性质

• Acid pKa: 4.2195635
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -0.38355935
• LogD (pH = 7.4): -2.0741608
• Log P: 0.6372424
• 摩尔折射率: 138.6475 cm^3
• 极化性: 54.329887 Å^3
• 极化表面积: 165.75 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

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