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

• ChemBase编号: 168098
• 分子式: C24H30O5
• 平均质量: 398.492
• 单一同位素质量: 398.20932406
• SMILES: C1CC(=O)C=C2[C@]1(C1=CC[C@]3([C@H]([C@@H]1[C@H](C2)C(=O)OC)CC[C@@]13OC(=O)CC1)C)C
• Canonical SMILES: COC(=O)[C@H]1CC2=CC(=O)CC[C@@]2(C2=CC[C@]3([C@H]([C@H]12)CC[C@]13CCC(=O)O1)C)C
• InChI: InChI=1S/C24H30O5/c1-22-8-4-15(25)12-14(22)13-16(21(27)28-3)20-17(22)5-9-23(2)18(20)6-10-24(23)11-7-19(26)29-24/h5,12,16,18,20H,4,6-11,13H2,1-3H3/t16-,18-,20+,22-,23-,24+/m0/s1
• InChIKey: GWEKWJOSBYDYDP-IACQVIQQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,2'S,9'S,10'R,11'S,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),6'-diene-9'-carboxylate
• IUPAC传统名: methyl (2R,2'S,9'S,10'R,11'S,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),6'-diene-9'-carboxylate
• 别名: (7β,17α)-17-Hydroxy-3-oxo-pregna-4,9(11)-diene-7,21-dicarboxylic Acid γ-Lactone 7-Methyl Ester; 7β-(Methoxycarbonyl)-9(11)Δ-canrenone; Δ9,11-7β-Eplerenone

登记号

• PubChem SID: 162262230
• PubChem CID: 71316369

理论计算性质

• LogD (pH = 5.5): 2.9203794
• LogD (pH = 7.4): 2.9203794
• Log P: 2.9203794
• 摩尔折射率: 108.2252 cm^3
• 极化性: 42.425423 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.345322
• 质子受体: 3
• 质子供体: 0

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane; Methanol; Tetrahydrofuran
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - E588760

Side product in the preparation of 6β-Hydroxy Eplerenone and its derivatives.