(1S,2R,10R,11S,14R,15S)-14-acetyl-15-methyl-13-methylidene-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase编号: 128579
• 分子式: C23H30O4
• 平均质量: 370.4819
• 单一同位素质量: 370.21440944
• SMILES: O=C1C=C2[C@@H]([C@H]3CC[C@@]4([C@](OC(=O)C)(C(=C)C[C@H]4[C@@H]3CC2)C(=O)C)C)CC1
• Canonical SMILES: CC(=O)O[C@]1(C(=O)C)C(=C)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
• InChI: InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1
• InChIKey: CKFBRGLGTWAVLG-GOMYTPFNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14R,15S)-14-acetyl-15-methyl-13-methylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC传统名: (1S,2R,10R,11S,14R,15S)-14-acetyl-15-methyl-13-methylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• 别名: 醋酸烯诺孕酮; Nestoron (ST-1435); Nestorone

登记号

• CAS号: 7759-35-5
• PubChem SID: 162222886
• PubChem CID: 108059
• Chemspider ID: 97161
• 维基百科标题: Nestorone

理论计算性质

• LogD (pH = 5.5): 3.6375382
• LogD (pH = 7.4): 3.6375382
• Log P: 3.6375382
• 摩尔折射率: 102.9538 cm^3
• 极化性: 40.604465 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.531017
• 质子受体: 3
• 质子供体: 0

分子性质

药理学性质

• 给药途径: Subcutaneous implant, vaginal ring, transdermal patch
• 生物利用度: 10% (oral)
• 半衰期: 1-2 hours (oral)
• 法定药品分级: Rx-only