(1R,2S,7S,10R,11S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl decanoate

• ChemBase编号: 167649
• 分子式: C28H46O3
• 平均质量: 430.66304
• 单一同位素质量: 430.34469533
• SMILES: C1C(=O)C[C@H]2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(CC2)OC(=O)CCCCCCCCC)C
• Canonical SMILES: CCCCCCCCCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@@H]1CCC(=O)C2
• InChI: InChI=1S/C28H46O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h20,22-26H,3-19H2,1-2H3/t20-,22-,23+,24+,25-,26?,28-/m0/s1
• InChIKey: DCESQVOXBITSNE-CUVYADLESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,7S,10R,11S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl decanoate
• IUPAC传统名: (1R,2S,7S,10R,11S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl decanoate
• 别名: 17β-Hydroxy-5-a-estran-3-one-17β-decanoate; 17β-Hydroxy-19-nor-5-α-Αndrostan-3-one-17β-decanoate; 4,5-Dihydro-19-nortestosterone-17β-decanoate

登记号

• CAS号: 1037511-17-3
• PubChem SID: 162261782
• PubChem CID: 71316177

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.3648524
• LogD (pH = 7.4): 7.3648524
• Log P: 7.3648524
• 摩尔折射率: 125.1134 cm^3
• 极化性: 50.22473 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Waxy Solid
• 熔点: 33-34°C

详细说明

Toronto Research Chemicals - D449210

Testosterone derivative. Controlled substance.