(1R,2S,4R,6S,7S,10S,11S,14R,16S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl acetate

• ChemBase编号: 208148
• 分子式: C23H34O4
• 平均质量: 374.51366
• 单一同位素质量: 374.24570957
• SMILES: [C@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@H](C[C@H](OC(=O)C)CC5)CC4)C)CC3)C[C@H]2O1)C)C(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O1)C(=O)C)C)C
• InChI: InChI=1S/C23H34O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h15-20H,5-12H2,1-4H3/t15-,16+,17+,18-,19-,20+,21-,22-,23+/m0/s1
• InChIKey: BDJNJWJAJKMWQI-XIWCDJEOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R,6S,7S,10S,11S,14R,16S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadecan-14-yl acetate
• IUPAC传统名: (1R,2S,4R,6S,7S,10S,11S,14R,16S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadecan-14-yl acetate

登记号

• PubChem SID: 164264058
• PubChem CID: 11876253

理论计算性质

• Acid pKa: 17.609266
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7674382
• LogD (pH = 7.4): 3.7674382
• Log P: 3.7674382
• 摩尔折射率: 101.3096 cm^3
• 极化性: 40.98305 Å^3
• 极化表面积: 55.9 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: Rare Derivatives of Natural Compounds