(1S,10R,11S,13R,14R,15S)-15-methyl-5,13-bis({[(2,2,2-trichloroethoxy)sulfonyl]oxy})tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl 2,2,2-trichloroethyl sulfate

• ChemBase编号: 168273
• 分子式: C24H27Cl9O12S3
• 平均质量: 922.73598
• 单一同位素质量: 917.78613842
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H]([C@@H](C2)OS(=O)(=O)OCC(Cl)(Cl)Cl)OS(=O)(=O)OCC(Cl)(Cl)Cl)C)OS(=O)(=O)OCC(Cl)(Cl)Cl
• Canonical SMILES: ClC(COS(=O)(=O)O[C@@H]1C[C@@H]2[C@]([C@H]1OS(=O)(=O)OCC(Cl)(Cl)Cl)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)OCC(Cl)(Cl)Cl)(Cl)Cl
• InChI: InChI=1S/C24H27Cl9O12S3/c1-21-7-6-16-15-5-3-14(43-46(34,35)40-10-22(25,26)27)8-13(15)2-4-17(16)18(21)9-19(44-47(36,37)41-11-23(28,29)30)20(21)45-48(38,39)42-12-24(31,32)33/h3,5,8,16-20H,2,4,6-7,9-12H2,1H3/t16-,17-,18+,19-,20+,21+/m1/s1
• InChIKey: TULLKSWMYULXJI-YQPXSLGVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,13R,14R,15S)-15-methyl-5,13-bis({[(2,2,2-trichloroethoxy)sulfonyl]oxy})tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl 2,2,2-trichloroethyl sulfate
• IUPAC传统名: (1S,10R,11S,13R,14R,15S)-15-methyl-5,13-bis[(2,2,2-trichloroethoxysulfonyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl 2,2,2-trichloroethyl sulfate
• 别名: Estriol Tri-(2,2,2-trichloroethyl)sulfate

登记号

• PubChem SID: 162262405
• PubChem CID: 46781513

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 8.164606
• LogD (pH = 7.4): 8.164606
• Log P: 8.164606
• 摩尔折射率: 184.552 cm^3
• 极化性: 75.53688 Å^3
• 极化表面积: 157.8 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; DMSO; Ethyl Acetate
• 外观: White to Off-White Solid
• 熔点: 43-50°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere