2-[(2R)-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)-4-(methylsulfanyl)butanamido]acetic acid

• ChemBase编号: 215226
• 分子式: C25H28N2O7S
• 平均质量: 500.56402
• 单一同位素质量: 500.16172225
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@@H](C(=O)NCC(=O)O)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)NCC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C25H28N2O7S/c1-13-15-9-17-14-5-3-4-6-19(14)33-21(17)11-20(15)34-25(32)16(13)10-22(28)27-18(7-8-35-2)24(31)26-12-23(29)30/h9,11,18H,3-8,10,12H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t18-/m1/s1
• InChIKey: KIHGNYKAORLQHF-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R)-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)-4-(methylsulfanyl)butanamido]acetic acid
• IUPAC传统名: [(2R)-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)-4-(methylsulfanyl)butanamido]acetic acid

登记号

• PubChem SID: 164271136
• PubChem CID: 16405846

理论计算性质

• Acid pKa: 3.8171992
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.30214232
• LogD (pH = 7.4): -1.2666781
• Log P: 1.9877291
• 摩尔折射率: 129.9985 cm^3
• 极化性: 51.015034 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds