(1S,2S,7S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl acetate

• ChemBase编号: 199819
• 分子式: C23H34O3
• 平均质量: 358.51426
• 单一同位素质量: 358.25079495
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3([C@H](CC(OC(=O)C)CC3)CC1)C)CC2)C(=O)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=O)C)C)C
• InChI: InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h7,16-18,20-21H,5-6,8-13H2,1-4H3/t16-,17?,18-,20-,21-,22-,23+/m0/s1
• InChIKey: YFMSIVMSEGIVCP-FPNKNSOBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,7S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl acetate
• IUPAC传统名: (1S,2S,7S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl acetate

登记号

• PubChem SID: 164255729
• PubChem CID: 11783313

理论计算性质

• Acid pKa: 19.65737
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.278451
• LogD (pH = 7.4): 4.278451
• Log P: 4.278451
• 摩尔折射率: 102.9341 cm^3
• 极化性: 40.77005 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 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