(10S,11S,14R,15S)-15-ethyl-14-[(1,1,2,2-2H4)ethyl]-14-hydroxytetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-5-one

• ChemBase编号: 178351
• 分子式: C21H28O2
• 平均质量: 312.44582
• 单一同位素质量: 312.20893014
• SMILES: C1C(=O)C=C2C(=C3[C@@H](CC2)[C@H]2[C@](C=C3)([C@](CC2)(O)CC)CC)C1
• Canonical SMILES: CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC
• InChI: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1
• InChIKey: OXHNQTSIKGHVBH-ANULTFPQSA-N

名称和登记号

名称

• IUPAC标准名: (10S,11S,14R,15S)-15-ethyl-14-[(1,1,2,2-^2H₄)ethyl]-14-hydroxytetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6,16-trien-5-one
• IUPAC传统名: (10S,11S,14R,15S)-15-ethyl-14-[(1,1,2,2-^2H₄)ethyl]-14-hydroxytetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6,16-trien-5-one
• 别名: (17α)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,9,11-trien-3-one-20,20,21,21-d4; THG-d4; Tetrahydrogestrinone-d4

登记号

• CAS号: 856893-82-8
• PubChem SID: 164234261
• PubChem CID: 71752457

理论计算性质

• Acid pKa: 18.90325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5018842
• LogD (pH = 7.4): 3.501885
• Log P: 3.501885
• 摩尔折射率: 95.4179 cm^3
• 极化性: 36.470516 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T293602

Labelled Tetrahydrogestrinone. Androgen and progestin; hydrogenation product of Gestrinone. (anabolic steroid).

参考文献

• Labrie, F., et al.: Steroids, 62, 148 (1997)
• Death, A.K., et al.: J. Clin. Endocrinol. Metab., 89, 2498 (1997)
• Labrie, F., et al.: J. Endocrinol., 187, 169 (1997)
• Wang, Y., et al.: Lancet, 365, 671 (1997)