methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}oxane-2-carboxylate

• ChemBase编号: 178189
• 分子式: C32H44O11
• 平均质量: 604.68516
• 单一同位素质量: 604.28836223
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)C)C
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H44O11/c1-16(33)39-25-26(40-17(2)34)28(41-18(3)35)30(43-27(25)29(37)38-6)42-24-10-9-22-21-8-7-19-15-20(36)11-13-31(19,4)23(21)12-14-32(22,24)5/h15,21-28,30H,7-14H2,1-6H3/t21-,22-,23-,24-,25-,26-,27-,28+,30+,31-,32-/m0/s1
• InChIKey: DHFUPOYBVHZAJL-XMWKVNILSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}oxane-2-carboxylate
• 别名: (17β)-3-Oxoandrost-4-en-17-yl Tri-O-acetyl-β-D-glucopyranosiduronic Acid Methyl Ester; Testosterone Tri-O-acetyl-β-D-glucuronide Methyl Ester

登记号

• PubChem SID: 164234099
• PubChem CID: 71752379

理论计算性质

• Acid pKa: 19.086859
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.3841324
• LogD (pH = 7.4): 3.3841324
• Log P: 3.3841324
• 摩尔折射率: 148.9341 cm^3
• 极化性: 60.46272 Å^3
• 极化表面积: 140.73 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: Chloroform; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - T155055

Intermediate in the preparation of Testosterone metabolites.