(10S,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-14-yl 4-methylpentanoate

• ChemBase编号: 178842
• 分子式: C24H32O3
• 平均质量: 368.50908
• 单一同位素质量: 368.23514488
• SMILES: C1C(=O)C=C2C(=C3[C@@H](CC2)[C@H]2[C@](C=C3)([C@H](CC2)OC(=O)CCC(C)C)C)C1
• Canonical SMILES: CC(CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@H]21)C
• InChI: InChI=1S/C24H32O3/c1-15(2)4-11-23(26)27-22-10-9-21-20-7-5-16-14-17(25)6-8-18(16)19(20)12-13-24(21,22)3/h12-15,20-22H,4-11H2,1-3H3/t20-,21+,22+,24+/m1/s1
• InChIKey: JLDOMYVHNPPVRM-VCHRRKICSA-N

名称和登记号

名称

• IUPAC标准名: (10S,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6,16-trien-14-yl 4-methylpentanoate
• IUPAC传统名: (10S,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6,16-trien-14-yl 4-methylpentanoate
• 别名: (17β)-17-Hydroxyestra-4,9,11-trien-3-one Isocaproate; 17β-Hydroxyestra-4,9,11-trien-3-one Isocaproate; Trenbolone Isocaproate

登记号

• PubChem SID: 164234752
• PubChem CID: 71752661

理论计算性质

• Acid pKa: 18.903538
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.572035
• LogD (pH = 7.4): 4.572035
• Log P: 4.572035
• 摩尔折射率: 109.1837 cm^3
• 极化性: 42.132526 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true