methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R,2S,5S,7S,10R,11S,14R,15S)-15-methyl-14-{[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}oxane-2-carboxylate

• ChemBase编号: 168267
• 分子式: C44H62O20
• 平均质量: 910.95108
• 单一同位素质量: 910.38344438
• SMILES: C1C[C@@H](C[C@H]2[C@H]1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](CC2)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)C)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
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](O[C@H]2CC[C@H]3[C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@H]3O[C@@H]2O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C44H62O20/c1-19(45)55-32-34(57-21(3)47)38(59-23(5)49)42(63-36(32)40(51)53-8)61-26-11-13-27-25(18-26)10-12-29-28(27)16-17-44(7)30(29)14-15-31(44)62-43-39(60-24(6)50)35(58-22(4)48)33(56-20(2)46)37(64-43)41(52)54-9/h25-39,42-43H,10-18H2,1-9H3/t25-,26-,27-,28+,29+,30-,31+,32-,33-,34-,35-,36-,37-,38+,39+,42+,43+,44-/m0/s1
• InChIKey: AHZCEFIYWJEJFO-UEISPYINSA-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-{[(1R,2S,5S,7S,10R,11S,14R,15S)-15-methyl-14-{[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R,2S,5S,7S,10R,11S,14R,15S)-15-methyl-14-{[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}oxane-2-carboxylate
• 别名: 5α-Estrane-3β,17α-diol Bis(tri-O-acetyl-β-D-glucuronide Methyl Ester)

登记号

• PubChem SID: 162262399
• PubChem CID: 71316486

理论计算性质

• 质子受体: 12
• 质子供体: 0
• LogD (pH = 5.5): 2.941128
• LogD (pH = 7.4): 2.941128
• Log P: 2.941128
• 摩尔折射率: 209.1647 cm^3
• 极化性: 86.78192 Å^3
• 极化表面积: 247.32 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White Solid

详细说明

Toronto Research Chemicals - E888905

A protected metabolite of 17β-Nandrolone (N315000).