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

• ChemBase编号: 199493
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)C
• InChI: InChI=1S/C25H29NO6/c1-5-12(2)21(24(28)29)26-20(27)11-17-13(3)16-10-18-15-8-6-7-9-19(15)31-23(18)14(4)22(16)32-25(17)30/h10,12,21H,5-9,11H2,1-4H3,(H,26,27)(H,28,29)/t12-,21+/m1/s1
• InChIKey: DTUXLDCBQQFSPW-GTJPDFRWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-(2-{2,7-dimethyl-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)-3-methylpentanoic acid
• IUPAC传统名: (2S,3R)-2-(2-{2,7-dimethyl-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)-3-methylpentanoic acid

登记号

• PubChem SID: 164255403
• PubChem CID: 1803681

理论计算性质

• Acid pKa: 3.5659497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.358876
• LogD (pH = 7.4): 0.93244696
• Log P: 4.2870693
• 摩尔折射率: 118.7441 cm^3
• 极化性: 46.6259 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