1-[(1S,2R,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]ethan-1-one

• ChemBase编号: 200969
• 分子式: C22H34O3
• 平均质量: 346.50356
• 单一同位素质量: 346.25079495
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)CC(CC4)O)C)CC2)C[C@H]([C@@]1(C(=O)C)O)C)C
• Canonical SMILES: OC1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]([C@]2(O)C(=O)C)C)C)C1)C
• InChI: InChI=1S/C22H34O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h5,13,16-19,24-25H,6-12H2,1-4H3/t13-,16?,17-,18+,19+,20+,21+,22+/m1/s1
• InChIKey: MDCCMZGGNCMFPQ-VVWBOUGYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2R,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,2R,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]ethanone

登记号

• PubChem SID: 164256879
• PubChem CID: 16399753

理论计算性质

• Acid pKa: 12.5557995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1989062
• LogD (pH = 7.4): 3.198903
• Log P: 3.1989062
• 摩尔折射率: 99.6283 cm^3
• 极化性: 39.40212 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 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