2-[(2R,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-14-yl]-2-oxoethyl acetate

• ChemBase编号: 182914
• 分子式: C25H34O5
• 平均质量: 414.53446
• 单一同位素质量: 414.24062419
• SMILES: [C@]12(C(=CCC1C1C([C@@]3(C(=CC1)CC(OC(=O)C)CC3)C)CC2)C(=O)COC(=O)C)C
• Canonical SMILES: CC(=O)OCC(=O)C1=CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C
• InChI: InChI=1S/C25H34O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5,8,18-21H,6-7,9-14H2,1-4H3/t18?,19?,20?,21?,24-,25-/m0/s1
• InChIKey: UGTGGLOTLSAFLH-WFLJIZOKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(2R,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164238824
• PubChem CID: 16395562

理论计算性质

• Acid pKa: 17.445919
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.496749
• LogD (pH = 7.4): 3.496749
• Log P: 3.496749
• 摩尔折射率: 114.6378 cm^3
• 极化性: 44.986374 Å^3
• 极化表面积: 69.67 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