(2R)-3-(benzylsulfanyl)-2-(3-{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}propanamido)propanoic acid

• ChemBase编号: 201161
• 分子式: C29H29NO6S
• 平均质量: 519.60866
• 单一同位素质量: 519.17155865
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C29H29NO6S/c1-17-19(11-12-27(31)30-23(28(32)33)16-37-15-18-7-3-2-4-8-18)29(34)36-25-14-26-22(13-21(17)25)20-9-5-6-10-24(20)35-26/h2-4,7-8,13-14,23H,5-6,9-12,15-16H2,1H3,(H,30,31)(H,32,33)/t23-/m0/s1
• InChIKey: CGPKKSQRVMQUOA-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(benzylsulfanyl)-2-(3-{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}propanamido)propanoic acid
• IUPAC传统名: (2R)-3-(benzylsulfanyl)-2-(3-{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}propanamido)propanoic acid

登记号

• PubChem SID: 164257071
• PubChem CID: 1759186

理论计算性质

• Acid pKa: 3.575225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.023144
• LogD (pH = 7.4): 1.590878
• Log P: 4.942409
• 摩尔折射率: 141.7464 cm^3
• 极化性: 55.66386 Å^3
• 极化表面积: 105.84 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