(2S,3R)-3-methyl-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)pentanoic acid

• ChemBase编号: 201176
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C24H27NO6/c1-4-12(2)22(23(27)28)25-21(26)10-16-13(3)15-9-17-14-7-5-6-8-18(14)30-20(17)11-19(15)31-24(16)29/h9,11-12,22H,4-8,10H2,1-3H3,(H,25,26)(H,27,28)/t12-,22+/m1/s1
• InChIKey: PNBQAVJEMKILAJ-IPQOISQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-methyl-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)pentanoic acid
• IUPAC传统名: (2S,3R)-3-methyl-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)pentanoic acid

登记号

• PubChem SID: 164257086
• PubChem CID: 1759220

理论计算性质

• Acid pKa: 3.5524871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8324829
• LogD (pH = 7.4): 0.41461053
• Log P: 3.7736478
• 摩尔折射率: 113.7029 cm^3
• 极化性: 44.862774 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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