(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-{2-[(tert-butyldimethylsilyl)oxy](2H4)ethoxy}-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

• ChemBase编号: 163360
• 分子式: C59H97NO14Si
• 平均质量: 1072.48528
• 单一同位素质量: 1071.66783332
• SMILES: C1CCN2[C@@H](C1)C(=O)O[C@H]([C@H](C)C[C@H]1C[C@H]([C@@H](CC1)OCCO[Si](C)(C)C(C)(C)C)OC)CC(=O)[C@@H](/C=C(\C)/[C@H]([C@H](C(=O)[C@@H](C[C@@H](/C=C/C=C/C=C(/[C@@H](C[C@@H]1CC[C@H]([C@](C(=O)C2=O)(O1)O)C)OC)\C)C)C)OC)O)C
• Canonical SMILES: CO[C@@H]1C[C@@H](CC[C@H]1OCCO[Si](C(C)(C)C)(C)C)C[C@H]([C@@H]1CC(=O)[C@H](C)/C=C(\C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(/[C@@H](C[C@H]2O[C@](C(=O)C(=O)N3[C@H](C(=O)O1)CCCC3)(O)[C@H](C)CC2)OC)\C)C
• InChI: InChI=1S/C59H97NO14Si/c1-37-21-17-16-18-22-38(2)49(68-11)35-45-26-24-43(7)59(67,74-45)55(64)56(65)60-28-20-19-23-46(60)57(66)73-50(36-47(61)39(3)32-42(6)53(63)54(70-13)52(62)41(5)31-37)40(4)33-44-25-27-48(51(34-44)69-12)71-29-30-72-75(14,15)58(8,9)10/h16-18,21-22,32,37,39-41,43-46,48-51,53-54,63,67H,19-20,23-31,33-36H2,1-15H3/b18-16+,21-17+,38-22+,42-32+/t37-,39-,40-,41-,43-,44+,45?,46+,48-,49-,50+,51-,53-,54+,59-/m1/s1
• InChIKey: OCAIMYVVCQFDKI-YCXZHWPJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-{2-[(tert-butyldimethylsilyl)oxy](^2H₄)ethoxy}-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^4,^9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• IUPAC传统名: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-{2-[(tert-butyldimethylsilyl)oxy](^2H₄)ethoxy}-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^4,^9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• 别名: 42-O-[2-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]ethyl-d4]rapamycin; Everolimus-d4 tert-Butyldimethylsilyl Ether; 42-O-tert-Butyldimethylsilyloxyethyl-d4 Rapamycin

登记号

• CAS号: 1356839-88-7
• PubChem SID: 162257495
• PubChem CID: 71314414

理论计算性质

• 摩尔折射率: 291.5548 cm^3
• Acid pKa: 9.963753
• 质子受体: 13
• 质子供体: 2
• LogD (pH = 5.5): 9.926085
• LogD (pH = 7.4): 9.924917
• Log P: 9.9261
• 极化性: 116.07277 Å^3
• 极化表面积: 193.66 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Solid

详细说明

Toronto Research Chemicals - B691477

Intermediate to make Everolimus-d4.