2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-8-methylidene-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl acetate

• ChemBase编号: 208816
• 分子式: C26H34O6
• 平均质量: 442.54456
• 单一同位素质量: 442.23553881
• SMILES: C12=CC(=O)CC[C@@]1([C@@H]1[C@H]([C@H]3[C@@]([C@@](C(=O)COC(=O)C)(CC3)OC(=O)C)(CC1)C)CC2=C)C
• Canonical SMILES: CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=C)C2=CC(=O)CC[C@]12C)C(=O)COC(=O)C
• InChI: InChI=1S/C26H34O6/c1-15-12-19-20(24(4)9-6-18(29)13-22(15)24)7-10-25(5)21(19)8-11-26(25,32-17(3)28)23(30)14-31-16(2)27/h13,19-21H,1,6-12,14H2,2-5H3/t19-,20+,21+,24-,25+,26+/m1/s1
• InChIKey: NDWXMYIKFODOCL-INBGZVBYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-8-methylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-8-methylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164264726
• PubChem CID: 12951771

理论计算性质

• Acid pKa: 15.600606
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4055552
• LogD (pH = 7.4): 3.4055552
• Log P: 3.4055552
• 摩尔折射率: 118.4366 cm^3
• 极化性: 46.91837 Å^3
• 极化表面积: 86.74 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