(1S,10R,11S,14R,15S)-5-(acetyloxy)-9-{9-[(1S,10R,11S,14S,15S)-5,14-bis(acetyloxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-9-yl]nonyl}-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl acetate

• ChemBase编号: 175556
• 分子式: C53H72O8
• 平均质量: 837.13398
• 单一同位素质量: 836.52271926
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](C(C2)CCCCCCCCCC2Cc3c([C@@H]4[C@@H]2[C@H]2[C@](CC4)([C@H](CC2)OC(=O)C)C)ccc(c3)OC(=O)C)[C@H]2[C@](CC1)([C@@H](CC2)OC(=O)C)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)CC([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C)C)CCCCCCCCCC1Cc2cc(ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@H]([C@]1(CC2)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C53H72O8/c1-32(54)58-40-16-18-42-38(30-40)28-36(50-44(42)24-26-52(5)46(50)20-22-48(52)60-34(3)56)14-12-10-8-7-9-11-13-15-37-29-39-31-41(59-33(2)55)17-19-43(39)45-25-27-53(6)47(51(37)45)21-23-49(53)61-35(4)57/h16-19,30-31,36-37,44-51H,7-15,20-29H2,1-6H3/t36?,37?,44-,45-,46+,47+,48-,49+,50-,51-,52+,53+/m1/s1
• InChIKey: ZQEUULFTFMAXHM-SALCEGDUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,14R,15S)-5-(acetyloxy)-9-{9-[(1S,10R,11S,14S,15S)-5,14-bis(acetyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-9-yl]nonyl}-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• IUPAC传统名: (1S,10R,11S,14R,15S)-5-(acetyloxy)-9-{9-[(1S,10R,11S,14S,15S)-5,14-bis(acetyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-9-yl]nonyl}-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• 别名: Fulvestrant Impurity D Tetraacetate; 7,7'-Nonane-1,9-diylbis[estra-1,3,5(10)-triene-3,17β-diol] Tetraacetate

登记号

• PubChem SID: 164231466
• PubChem CID: 71751159

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 11.417199
• LogD (pH = 7.4): 11.417199
• Log P: 11.417199
• 摩尔折射率: 235.9174 cm^3
• 极化性: 93.75903 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - N649355

Protected Fulvestrant (F862500) impurity D.