(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl dimethylphosphinate

• ChemBase编号: 130488
• 分子式: C53H84NO14P
• 平均质量: 990.206121
• 单一同位素质量: 989.562943
• SMILES: C[C@@H]1CC[C@H]2C[C@H](/C(=C\C=C\C=C\[C@H](C[C@H](C(=O)[C@H]([C@@H](/C(=C/[C@H](C(=O)C[C@@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC
• Canonical SMILES: CO[C@@H]1C[C@@H](CC[C@H]1OP(=O)(C)C)C[C@H]([C@@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@@H](OC)/C(=C\C=C\C=C\[C@H](C[C@H](C(=O)[C@H]([C@@H](/C(=C/[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)C
• InChI: InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19-,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
• InChIKey: BUROJSBIWGDYCN-QVXCGEACSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0^4,^9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl dimethylphosphinate
• IUPAC传统名: (1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0^4,^9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl dimethylphosphinate
• 别名: Ridaforolimus

登记号

• CAS号: 572924-54-0
• PubChem SID: 162224767
• PubChem CID: 71308311; 11520894
• ATC码: L01XE19
• Chemspider ID: 24597928
• 美国药典/FDA物质标识码: 48Z35KB15K
• 维基百科标题: Ridaforolimus

理论计算性质

• Acid pKa: 9.963753
• 质子受体: 12
• 质子供体: 2
• LogD (pH = 5.5): 7.386385
• LogD (pH = 7.4): 7.3852167
• Log P: 7.3864
• 摩尔折射率: 267.9831 cm^3
• 极化性: 104.7151 Å^3
• 极化表面积: 201.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false