(1R)-4,8-dimethyl-3,7,11,15,19,23,27-heptaoxa-31-thia-33,34,35,36,37,38,39,40-octaazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-2(40),4,6(39),8,10(38),12,14(37),16,18(36),20,22(35),24,26(34),28,30(33)-pentadecaene

• ChemBase编号: 129749
• 分子式: C26H14N8O7S
• 平均质量: 582.50376
• 单一同位素质量: 582.07061583
• SMILES: Cc1c2c3nc(c4nc(c5nc(c6nc(c7nc(c8nc(C9=N[C@@H](CS9)c(n2)o1)co8)co7)co6)co5)co4)c(C)o3
• Canonical SMILES: Cc1oc2nc1c1occ(n1)c1occ(n1)c1occ(n1)c1occ(c3nc(C4=N[C@H](c5nc2c(C)o5)CS4)co3)n1
• InChI: InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3
• InChIKey: YVSQVYZBDXIXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-4,8-dimethyl-3,7,11,15,19,23,27-heptaoxa-31-thia-33,34,35,36,37,38,39,40-octaazanonacyclo[28.2.1.1^2,^5.1^6,^9.1^1^0,^1^3.1^1^4,^1^7.1^1^8,^2^1.1^2^2,^2^5.1^2^6,^2^9]tetraconta-2(40),4,6(39),8,10(38),12,14(37),16,18(36),20,22(35),24,26(34),28,30(33)-pentadecaene
• IUPAC传统名: telomestatin
• 别名: Telomestatin

登记号

• CAS号: 265114-54-3
• PubChem SID: 162224038
• PubChem CID: 11954679
• CHEMBL: 443683
• 维基百科标题: Telomestatin

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.2146895
• LogD (pH = 7.4): 3.2147646
• Log P: 3.2147655
• 摩尔折射率: 200.4647 cm^3
• 极化性: 55.54507 Å^3
• 极化表面积: 194.57 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false