(10S,11S,14S,15S)-14-hydroxy-14,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-dien-5-one

• ChemBase编号: 128358
• 分子式: C19H26O2
• 平均质量: 286.40854
• 单一同位素质量: 286.19328007
• SMILES: O=C1C=C2C(=C3CC[C@]4(C)[C@@](C)(O)CC[C@H]4[C@@H]3CC2)CC1
• Canonical SMILES: O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C)O)C
• InChI: InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,16-17,21H,3-10H2,1-2H3/t16-,17+,18+,19+/m1/s1
• InChIKey: RDJBOAMEIJEKEY-XWSJACJDSA-N

名称和登记号

名称

• IUPAC标准名: (10S,11S,14S,15S)-14-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• IUPAC系统名: (17β)-17-Hydroxy-17-methylestra-4,9-dien-3-one
• IUPAC传统名: (10S,11S,14S,15S)-14-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• 别名: RU 3467; Methyldienolone

登记号

• CAS号: 14531-89-6
• PubChem SID: 162222666
• PubChem CID: 57495136
• Chemspider ID: 23208982
• 维基百科标题: Methyldienolone

理论计算性质

• Acid pKa: 19.070051
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8967152
• LogD (pH = 7.4): 2.8967156
• Log P: 2.8967156
• 摩尔折射率: 85.1763 cm^3
• 极化性: 33.02064 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