(1S,9R,12S,15R,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30R,32S,35S)-1,18-dihydroxy-12-[(2S)-1-[(1R,3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-(5-methylthiophen-2-yl)-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

• ChemBase编号: 2177
• 分子式: C55H81NO12S
• 平均质量: 980.29614
• 单一同位素质量: 979.54794804
• SMILES: CO[C@H]1C[C@H](CC[C@@H]1O)C[C@H](C)[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)\[C@@H](C[C@@H]2CC[C@H](C)[C@](O)(O2)C(=O)C(=O)N2CCCC[C@@H]2C(=O)O1)c1ccc(C)s1
• Canonical SMILES: CO[C@H]1C[C@H](CC[C@@H]1O)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](/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)c1ccc(s1)C)C
• InChI: InChI=1S/C55H81NO12S/c1-32-16-12-11-13-17-33(2)42(48-24-20-39(8)69-48)30-41-22-19-38(7)55(64,68-41)52(61)53(62)56-25-15-14-18-43(56)54(63)67-46(35(4)28-40-21-23-44(57)47(29-40)65-9)31-45(58)34(3)27-37(6)50(60)51(66-10)49(59)36(5)26-32/h11-13,16-17,20,24,27,32,34-36,38,40-44,46-47,50-51,57,60,64H,14-15,18-19,21-23,25-26,28-31H2,1-10H3/b13-11-,16-12-,33-17-,37-27-/t32-,34-,35+,36-,38+,40-,41+,42-,43-,44+,46+,47+,50-,51-,55+/m1/s1
• InChIKey: SDSGJAIFUCCAOV-AXLBLXBJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R,12S,15R,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30R,32S,35S)-1,18-dihydroxy-12-[(2S)-1-[(1R,3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-(5-methylthiophen-2-yl)-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: (1S,9R,12S,15R,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30R,32S,35S)-1,18-dihydroxy-12-[(2S)-1-[(1R,3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-(5-methylthiophen-2-yl)-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: Rapamycin Immunosuppressant Drug

登记号

• PubChem SID: 162103328
• PubChem CID: 71299814

理论计算性质

JChem

• Acid pKa: 9.963752
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 10.090869
• LogD (pH = 7.4): 10.089701
• Log P: 10.090883
• 摩尔折射率: 271.1069 cm^3
• 极化性: 105.1129 Å^3
• 极化表面积: 186.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.95
• LOG S: -5.97
• 溶解度: 1.06e-03 g/l

详细说明

DrugBank - DB02439

Drug information: experimental