2-[(1S,2S,5R,7S,10R,11S,13R,14R,15S)-5-(acetyloxy)-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase编号: 210039
• 分子式: C26H40O6
• 平均质量: 448.5922
• 单一同位素质量: 448.282489
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OC(=O)C)CC4)CC3)C)CC2)C[C@H]([C@@]1(C(=O)COC(=O)C)O)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C
• InChI: InChI=1S/C26H40O6/c1-15-12-22-20-7-6-18-13-19(32-17(3)28)8-10-24(18,4)21(20)9-11-25(22,5)26(15,30)23(29)14-31-16(2)27/h15,18-22,30H,6-14H2,1-5H3/t15-,18+,19-,20-,21+,22+,24+,25+,26+/m1/s1
• InChIKey: YOIYNKDARMAMBK-UDQFGIIBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,5R,7S,10R,11S,13R,14R,15S)-5-(acetyloxy)-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1S,2S,5R,7S,10R,11S,13R,14R,15S)-5-(acetyloxy)-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164265949
• PubChem CID: 16403082

理论计算性质

• Acid pKa: 12.4738245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6694884
• LogD (pH = 7.4): 3.6694849
• Log P: 3.6694884
• 摩尔折射率: 118.7835 cm^3
• 极化性: 47.952114 Å^3
• 极化表面积: 89.9 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: Derivatives & analogs of Natural Compounds