1-[(10S,14R,19S,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosan-9-yl]ethan-1-one

• ChemBase编号: 218343
• 分子式: C25H38O3
• 平均质量: 386.56742
• 单一同位素质量: 386.28209508
• SMILES: [C@@]123O[C@@H]1CC1C4[C@@](C5(C(C4)CCCC5)C(=O)C)(CCC1[C@]2(CCC(C3)O)C)C
• Canonical SMILES: OC1CC[C@]2([C@]3(C1)O[C@@H]3CC1C2CC[C@]2(C1CC1C2(CCCC1)C(=O)C)C)C
• InChI: InChI=1S/C25H38O3/c1-15(26)24-9-5-4-6-16(24)12-20-18-13-21-25(28-21)14-17(27)7-10-23(25,3)19(18)8-11-22(20,24)2/h16-21,27H,4-14H2,1-3H3/t16?,17?,18?,19?,20?,21-,22+,23-,24?,25-/m1/s1
• InChIKey: ZNSPUNVBZGKQFL-JCJPUTOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(10S,14R,19S,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.0^2,^1^0.0^4,^9.0^1^4,^1^9.0^1^9,^2^1]docosan-9-yl]ethan-1-one
• IUPAC传统名: 1-[(10S,14R,19S,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.0^2,^1^0.0^4,^9.0^1^4,^1^9.0^1^9,^2^1]docosan-9-yl]ethanone

登记号

• PubChem SID: 164274253
• PubChem CID: 16408313

理论计算性质

• Acid pKa: 15.161241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.110089
• LogD (pH = 7.4): 4.110089
• Log P: 4.110089
• 摩尔折射率: 108.692 cm^3
• 极化性: 43.783802 Å^3
• 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

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds