(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl 2,2,2-trifluoroacetate

• ChemBase编号: 187261
• 分子式: C32H49F3O3
• 平均质量: 538.7248696
• 单一同位素质量: 538.36338009
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)C(F)(F)F)CC4)(C)C)CC3)C)CCC1C1C3OCC1(CC2)CCC3(C)C)C)C
• Canonical SMILES: O=C(C(F)(F)F)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CCC13C2C(OC1)C(C)(C)CC3)C)C
• InChI: InChI=1S/C32H49F3O3/c1-26(2)14-16-31-17-15-29(6)19(23(31)24(26)37-18-31)8-9-21-28(5)12-11-22(38-25(36)32(33,34)35)27(3,4)20(28)10-13-30(21,29)7/h19-24H,8-18H2,1-7H3/t19?,20?,21?,22?,23?,24?,28-,29+,30+,31?/m0/s1
• InChIKey: PADGYJZYTIBEJC-OSGHGBENSA-N

名称和登记号

名称

• IUPAC标准名: (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-yl 2,2,2-trifluoroacetate
• IUPAC传统名: (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-yl 2,2,2-trifluoroacetate

登记号

• PubChem SID: 164243171
• PubChem CID: 16396776

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 8.1102495
• LogD (pH = 7.4): 8.1102495
• Log P: 8.1102495
• 摩尔折射率: 140.9221 cm^3
• 极化性: 55.893463 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 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