ethyl 2-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxy}-3,3,3-trifluoro-2-(4-methylbenzenesulfonamido)propanoate

• ChemBase编号: 210356
• 分子式: C39H58F3NO5S
• 平均质量: 709.9417296
• 单一同位素质量: 709.39877962
• SMILES: C(NS(=O)(=O)c1ccc(cc1)C)(C(F)(F)F)(C(=O)OCC)O[C@@H]1CC2=CC[C@H]3[C@H]4[C@@]([C@H](CC4)[C@@H](CCCC(C)C)C)(CC[C@@H]3[C@]2(CC1)C)C
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NS(=O)(=O)c1ccc(cc1)C)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C39H58F3NO5S/c1-8-47-35(44)38(39(40,41)42,43-49(45,46)30-15-12-26(4)13-16-30)48-29-20-22-36(6)28(24-29)14-17-31-33-19-18-32(27(5)11-9-10-25(2)3)37(33,7)23-21-34(31)36/h12-16,25,27,29,31-34,43H,8-11,17-24H2,1-7H3/t27-,29+,31+,32-,33+,34+,36+,37-,38?/m1/s1
• InChIKey: CWZAYZHRFRWXQC-SCOBMUQFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}-3,3,3-trifluoro-2-(4-methylbenzenesulfonamido)propanoate
• IUPAC传统名: ethyl 2-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}-3,3,3-trifluoro-2-(4-methylbenzenesulfonamido)propanoate

登记号

• PubChem SID: 164266266
• PubChem CID: 16403253

理论计算性质

• Acid pKa: 8.745799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 10.700992
• LogD (pH = 7.4): 10.6842785
• Log P: 10.70121
• 摩尔折射率: 187.6003 cm^3
• 极化性: 73.742424 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds