1-[(1R,4R,6S,7S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethan-1-one

• ChemBase编号: 205709
• 分子式: C21H30O3
• 平均质量: 330.4611
• 单一同位素质量: 330.21949482
• SMILES: [C@]12([C@@]3(C([C@H]4C([C@@]5(C(=CC4)C[C@@H](CC5)O)C)CC3)C[C@H]2O1)C)C(=O)C
• Canonical SMILES: O[C@@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3C[C@@H]3[C@]2(O3)C(=O)C)C)C1)C
• InChI: InChI=1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3/t14-,15-,16?,17?,18-,19+,20+,21-/m1/s1
• InChIKey: UQVIXFCYKBWZPJ-SFYAXTQGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,4R,6S,7S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-6-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,4R,6S,7S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-6-yl]ethanone

登记号

• PubChem SID: 164261619
• PubChem CID: 16401430

理论计算性质

• 极化表面积: 49.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 17.609262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9207332
• LogD (pH = 7.4): 2.9207332
• Log P: 2.9207332
• 摩尔折射率: 93.0081 cm^3
• 极化性: 36.90501 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds