prop-2-en-1-yl (2S,3S,5R,6S)-6-{[(3S,5R,6E)-3,5-bis[(tert-butyldimethylsilyl)oxy]-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]hept-6-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 167006
• 分子式: C43H68FN3O12SSi2
• 平均质量: 926.2473232
• 单一同位素质量: 925.40462692
• SMILES: [C@@H]1(C([C@@H]([C@@H](O[C@H]1C(=O)OCC=C)OC(=O)C[C@H](C[C@H](/C=C/c1c(nc(nc1c1ccc(cc1)F)N(C)S(=O)(=O)C)C(C)C)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)O)O)O
• Canonical SMILES: C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)C[C@@H](O[Si](C(C)(C)C)(C)C)C[C@@H](O[Si](C(C)(C)C)(C)C)/C=C/c2c(nc(nc2c2ccc(cc2)F)N(S(=O)(=O)C)C)C(C)C)[C@H](C([C@@H]1O)O)O
• InChI: InChI=1S/C43H68FN3O12SSi2/c1-16-23-55-39(52)38-36(50)35(49)37(51)40(57-38)56-32(48)25-30(59-62(14,15)43(7,8)9)24-29(58-61(12,13)42(4,5)6)21-22-31-33(26(2)3)45-41(47(10)60(11,53)54)46-34(31)27-17-19-28(44)20-18-27/h16-22,26,29-30,35-38,40,49-51H,1,23-25H2,2-15H3/b22-21+/t29-,30-,35?,36-,37+,38-,40+/m0/s1
• InChIKey: OIGMHIMRSGHQEE-ICUWLQSGSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl (2S,3S,5R,6S)-6-{[(3S,5R,6E)-3,5-bis[(tert-butyldimethylsilyl)oxy]-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]hept-6-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: prop-2-en-1-yl (2S,3S,5R,6S)-6-{[(3S,5R,6E)-3,5-bis[(tert-butyldimethylsilyl)oxy]-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]hept-6-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• 别名: 3,5-Di(tert-butyldimethylsilyl) Rosuvastatin Acyl-β-D-glucuronide Allyl Ester

登记号

• PubChem SID: 162261139
• PubChem CID: 71315955

理论计算性质

• Acid pKa: 12.162003
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): 6.2946997
• LogD (pH = 7.4): 6.2946925
• Log P: 6.2947
• 摩尔折射率: 227.3649 cm^3
• 极化性: 95.45655 Å^3
• 极化表面积: 204.14 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Foam