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

• ChemBase编号: 207978
• 分子式: C27H36O8
• 平均质量: 488.56994
• 单一同位素质量: 488.24101811
• 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)CC2)OC(=O)C)C
• Canonical SMILES: OC(=O)CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C
• InChI: InChI=1S/C27H36O8/c1-16(28)35-27(22(30)15-34-24(33)7-6-23(31)32)13-10-21-19-5-4-17-14-18(29)8-11-25(17,2)20(19)9-12-26(21,27)3/h14,19-21H,4-13,15H2,1-3H3,(H,31,32)/t19-,20+,21+,25+,26+,27+/m1/s1
• InChIKey: HHWKVPJPRHIOLH-XYZFIOBHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[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: 4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid

登记号

• PubChem SID: 164263888
• PubChem CID: 15030690

理论计算性质

• Acid pKa: 3.6195235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4145243
• LogD (pH = 7.4): -0.045081757
• Log P: 3.2910447
• 摩尔折射率: 125.0038 cm^3
• 极化性: 49.58565 Å^3
• 极化表面积: 124.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds