(1R,2R,8R,14R)-1,2,14,18,18-pentamethyl-5-{[(4-methylbenzenesulfonyl)oxy]methyl}-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl 4-methylbenzene-1-sulfonate

• ChemBase编号: 187233
• 分子式: C44H62O6S2
• 平均质量: 751.08948
• 单一同位素质量: 750.3987817
• SMILES: S(=O)(=O)(OC1C(C2[C@@](C3[C@]([C@]4(C(C5C(CC4)(COS(=O)(=O)c4ccc(cc4)C)CC[C@H]5C(=C)C)CC3)C)(CC2)C)(CC1)C)(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC12CC[C@H](C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CCC(C3(C)C)OS(=O)(=O)c1ccc(cc1)C)C(=C)C
• InChI: InChI=1S/C44H62O6S2/c1-29(2)34-20-25-44(28-49-51(45,46)32-14-10-30(3)11-15-32)27-26-42(8)35(39(34)44)18-19-37-41(7)23-22-38(40(5,6)36(41)21-24-43(37,42)9)50-52(47,48)33-16-12-31(4)13-17-33/h10-17,34-39H,1,18-28H2,2-9H3/t34-,35?,36?,37?,38?,39?,41-,42+,43+,44?/m0/s1
• InChIKey: AYIBIENYUPMCJM-XHWLBMEASA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,8R,14R)-1,2,14,18,18-pentamethyl-5-{[(4-methylbenzenesulfonyl)oxy]methyl}-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-yl 4-methylbenzene-1-sulfonate
• IUPAC传统名: (1R,2R,8R,14R)-1,2,14,18,18-pentamethyl-5-{[(4-methylbenzenesulfonyl)oxy]methyl}-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-yl 4-methylbenzenesulfonate

登记号

• PubChem SID: 164243143
• PubChem CID: 16396770

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 11.295499
• LogD (pH = 7.4): 11.295499
• Log P: 11.295499
• 摩尔折射率: 208.5684 cm^3
• 极化性: 84.45981 Å^3
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 8
• 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