methyl (1'S,2R,2'R,9'R,10'S,11'S,15'S,17'R)-17'-hydroxy-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-ene-9'-carboxylate

• ChemBase编号: 288239
• 分子式: C24H32O6
• 平均质量: 416.50728
• 单一同位素质量: 416.21988874
• SMILES: O=C([C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@H](O)C[C@]3(C)[C@@]4(OC(=O)CC4)CC[C@H]3[C@H]12)OC
• Canonical SMILES: COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(C[C@H]2O)C)CCC(=O)O3)C
• InChI: InChI=1S/C24H32O6/c1-22-7-4-14(25)10-13(22)11-15(21(28)29-3)19-16-5-8-24(9-6-18(27)30-24)23(16,2)12-17(26)20(19)22/h10,15-17,19-20,26H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,20+,22+,23+,24-/m1/s1
• InChIKey: ZYDNRZOTRVTMRC-IIYDDONESA-N

名称和登记号

名称

• IUPAC标准名: methyl (1'S,2R,2'R,9'R,10'S,11'S,15'S,17'R)-17'-hydroxy-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-9'-carboxylate
• IUPAC传统名: methyl (1'S,2R,2'R,9'R,10'S,11'S,15'S,17'R)-17'-hydroxy-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-9'-carboxylate
• 别名: 11-A-Hydroxy canrenone methyl ester

登记号

• CAS号: 192704-56-6
• PubChem SID: 180673770
• PubChem CID: 637221

理论计算性质

• Acid pKa: 14.842006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0171943
• LogD (pH = 7.4): 2.017194
• Log P: 2.0171943
• 摩尔折射率: 108.9677 cm^3
• 极化性: 43.317135 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%