(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyl-6-[(phenylsulfanyl)methyl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 174073
• 分子式: C27H36O2S
• 平均质量: 424.63854
• 单一同位素质量: 424.24360139
• SMILES: C1C(=O)C(=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C)C)C)CSc1ccccc1
• Canonical SMILES: O=C1CC[C@]2(C(=C1CSc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C27H36O2S/c1-25-14-13-24(28)20(17-30-18-7-5-4-6-8-18)21(25)10-9-19-22(25)11-15-26(2)23(19)12-16-27(26,3)29/h4-8,19,22-23,29H,9-17H2,1-3H3/t19-,22+,23+,25+,26+,27+/m1/s1
• InChIKey: ZTHICPNHMULZDY-AYEIPMSGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyl-6-[(phenylsulfanyl)methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyl-6-[(phenylsulfanyl)methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• 别名: (17β)-17-Hydroxy-17-methyl-4-[(phenylthio)methyl]-androst-4-en-3-one; 17α-Methyl-4-[(phenylthio)methyl]testosterone

登记号

• CAS号: 71507-77-2
• PubChem SID: 164229983
• PubChem CID: 54565158

理论计算性质

• Acid pKa: 19.882269
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.777041
• LogD (pH = 7.4): 5.7770414
• Log P: 5.7770414
• 摩尔折射率: 125.8046 cm^3
• 极化性: 49.60297 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M324800

Testosterone (T155000) derivative.