(14R,15S)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-2(7)-en-5-one

• ChemBase编号: 119588
• 分子式: C20H26O2
• 平均质量: 298.41924
• 单一同位素质量: 298.19328007
• SMILES: C12=C(CC(=O)CC2)CCC2C3[C@@]([C@](C#C)(CC3)O)(CCC12)C
• Canonical SMILES: C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C1CCC(=O)C2
• InChI: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16?,17?,18?,19-,20-/m0/s1
• InChIKey: ICTXHFFSOAJUMG-OQPPHWFISA-N

名称和登记号

名称

• IUPAC标准名: (14R,15S)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-2(7)-en-5-one
• IUPAC传统名: (14R,15S)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-2(7)-en-5-one
• 别名: (13S,17R)-17-ethynyl-17-hydroxy-13-methyl-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

登记号

• PubChem SID: 162108076
• PubChem CID: 5702095

理论计算性质

• Acid pKa: 16.301239
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.813825
• LogD (pH = 7.4): 2.813825
• Log P: 2.813825
• 摩尔折射率: 87.1812 cm^3
• 极化性: 34.003754 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 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