7-hydroxy-1,5-dimethyl-8-{2-[(3S,7R)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl]ethyl}-6-oxabicyclo[3.2.1]octan-2-yl acetate

• ChemBase编号: 305077
• 分子式: C32H51NO4
• 平均质量: 513.75164
• 单一同位素质量: 513.38180912
• SMILES: C1(CCC2(C3(C1N1CC2CC[C@@]21[C@H]3CCC2)CCC1C2(C(CCC1(C)OC2O)OC(=O)C)C)C)C(C)C
• Canonical SMILES: CC(=O)OC1CCC2(C(C1(C)C(O)O2)CCC12C3C(CCC2(C)C2CN3[C@@]3([C@H]1CCC3)CC2)C(C)C)C
• InChI: InChI=1S/C32H51NO4/c1-19(2)22-10-14-28(4)21-9-16-31-13-7-8-24(31)32(28,26(22)33(31)18-21)17-11-23-29(5)15-12-25(36-20(3)34)30(23,6)27(35)37-29/h19,21-27,35H,7-18H2,1-6H3/t21?,22?,23?,24-,25?,26?,27?,28?,29?,30?,31-,32?/m1/s1
• InChIKey: QCDMEBFUPVLRNE-ULZSQJEUSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-1,5-dimethyl-8-{2-[(3S,7R)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0^2,^1^3.0^3,^7.0^7,^1^2]hexadecan-2-yl]ethyl}-6-oxabicyclo[3.2.1]octan-2-yl acetate
• IUPAC传统名: 7-hydroxy-8-{2-[(3S,7R)-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0^2,^1^3.0^3,^7.0^7,^1^2]hexadecan-2-yl]ethyl}-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-2-yl acetate
• 别名: Daphmacropodine

登记号

• CAS号: 39729-21-0

理论计算性质

• Acid pKa: 11.812763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8443857
• LogD (pH = 7.4): 1.8503569
• Log P: 4.1513653
• 摩尔折射率: 143.4648 cm^3
• 极化性: 58.16649 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder