(1S,2S,4R,6S,8S,11R,12S,15S,16S)-15-[(1-methoxycyclopentyl)oxy]-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane

• ChemBase编号: 172659
• 分子式: C25H40O2S
• 平均质量: 404.6489
• 单一同位素质量: 404.27490152
• SMILES: [C@H]12[C@H](C[C@H]3[C@](C1)([C@@H]1[C@@H](CC3)[C@H]3[C@](CC1)([C@H](CC3)OC1(CCCC1)OC)C)C)S2
• Canonical SMILES: COC1(CCCC1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H]1S[C@H]1C2
• InChI: InChI=1S/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-,23-,24-/m0/s1
• InChIKey: IVDYZAAPOLNZKG-KWHRADDSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4R,6S,8S,11R,12S,15S,16S)-15-[(1-methoxycyclopentyl)oxy]-2,16-dimethyl-5-thiapentacyclo[9.7.0.0^2,^8.0^4,^6.0^1^2,^1^6]octadecane
• IUPAC传统名: thioderon
• 别名: (2α,3α,5α,17β)-2,3-Epithio-17-[(1-methoxycyclopentyl)oxy]androstane; 2α,3α-Epithio-5α-androstan-17β-yl Methyl Acetal Cyclopentanone; 2α,3α-Epithio-17β-(1-methoxycyclopentyloxy)-5α-androstane; 2α,3α-Epithio-17β-(cyclopentylmethoxy)-5α-androstane; 2α,3α-Epithio-5α-androstan-17β-yl 1-Methoxycyclopentyl Ether; Mepitiostane

登记号

• CAS号: 21362-69-6
• PubChem SID: 164228569
• PubChem CID: 9909202

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.8124356
• LogD (pH = 7.4): 5.8124356
• Log P: 5.8124356
• 摩尔折射率: 116.3163 cm^3
• 极化性: 46.853302 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M224920

An orally active anabolic and androgenic steroid. It is a steroidal anti-estrogen with anti-mammary tumor activity.

参考文献

• Miyake, T. et al.: Steroids, 23, 929 (1974)
• Miyake, T. et al.: Jap. J. Pharmacol., 24, 551 (1974)
• Hori, T. et al.: Prog. Cancer Res., 10, 159 (1974)