methyl (1R,2R,10S,11S,13R,14S,15S)-14-[2-(acetyloxy)acetyl]-13,14-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-17-carboxylate

• ChemBase编号: 210225
• 分子式: C25H32O8
• 平均质量: 460.51678
• 单一同位素质量: 460.20971798
• SMILES: [C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)C(C2)C(=O)OC)O)(C(=O)COC(=O)C)O)C
• Canonical SMILES: COC(=O)C1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)C=CC(=O)C=C1CC3)C[C@H]([C@]2(O)C(=O)COC(=O)C)O
• InChI: InChI=1S/C25H32O8/c1-13(26)33-12-20(29)25(31)19(28)10-18-16-6-5-14-9-15(27)7-8-23(14,2)21(16)17(22(30)32-4)11-24(18,25)3/h7-9,16-19,21,28,31H,5-6,10-12H2,1-4H3/t16-,17?,18-,19+,21+,23-,24-,25-/m0/s1
• InChIKey: FWGVCVCJDQRSGJ-XXYBPOTQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2R,10S,11S,13R,14S,15S)-14-[2-(acetyloxy)acetyl]-13,14-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-17-carboxylate
• IUPAC传统名: methyl (1R,2R,10S,11S,13R,14S,15S)-14-[2-(acetyloxy)acetyl]-13,14-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-17-carboxylate

登记号

• PubChem SID: 164266135
• PubChem CID: 16403191

理论计算性质

• Acid pKa: 11.761328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3166149
• LogD (pH = 7.4): 1.3165963
• Log P: 1.3166151
• 摩尔折射率: 118.4228 cm^3
• 极化性: 46.391144 Å^3
• 极化表面积: 127.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds