4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid

• ChemBase编号: 208559
• 分子式: C25H32O8
• 平均质量: 460.51678
• 单一同位素质量: 460.20971798
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: OC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-17,22,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,22+,23-,24-,25-/m0/s1
• InChIKey: WVSVAJGDZIWYBX-WFLBVZAHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid
• IUPAC传统名: cortisone 21-succinate

登记号

• PubChem SID: 164264469
• PubChem CID: 11954172

理论计算性质

• LogD (pH = 5.5): 0.0873432
• LogD (pH = 7.4): -1.3952235
• Log P: 1.9266689
• 摩尔折射率: 116.5196 cm^3
• 极化性: 45.857677 Å^3
• 极化表面积: 135.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.6580515
• 质子受体: 7
• 质子供体: 2

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds