2-[(1S,2S,4S,5S,7S,10S,11S,14S,15S)-4-(2,2-dimethylmorpholin-4-yl)-5-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl methanesulfonate

• ChemBase编号: 128734
• 分子式: C28H45NO7S
• 平均质量: 539.7244
• 单一同位素质量: 539.29167379
• SMILES: C[C@]12C[C@@H]([C@H](C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)COS(=O)(=O)C)C)O)N1CCOC(C1)(C)C
• Canonical SMILES: O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCOC(C1)(C)C)C)C(=O)C[C@]1([C@H]3CC[C@@H]1C(=O)COS(=O)(=O)C)C
• InChI: InChI=1S/C28H45NO7S/c1-26(2)16-29(10-11-35-26)21-13-27(3)17(12-22(21)30)6-7-18-19-8-9-20(24(32)15-36-37(5,33)34)28(19,4)14-23(31)25(18)27/h17-22,25,30H,6-16H2,1-5H3/t17-,18-,19-,20+,21-,22-,25+,27-,28-/m0/s1
• InChIKey: SUCBEQDWLIEMEH-JDOQEMNXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S,5S,7S,10S,11S,14S,15S)-4-(2,2-dimethylmorpholin-4-yl)-5-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl methanesulfonate
• IUPAC传统名: 2-[(1S,2S,4S,5S,7S,10S,11S,14S,15S)-4-(2,2-dimethylmorpholin-4-yl)-5-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl methanesulfonate
• 别名: Org 21465

登记号

• PubChem SID: 162223040
• PubChem CID: 10697702
• 维基百科标题: Org_21465

理论计算性质

• Acid pKa: 14.581891
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7592367
• LogD (pH = 7.4): 2.1415296
• Log P: 2.2950978
• 摩尔折射率: 139.2485 cm^3
• 极化性: 56.564644 Å^3
• 极化表面积: 110.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false