disodium (2S,3S,4S,5R,6R)-6-{[(1R,2S,5S,7S,10R,11S,14R,15S)-14-{[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy}-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 168266
• 分子式: C30H44Na2O14
• 平均质量: 674.6415
• 单一同位素质量: 674.25264465
• 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]1O)O)O)C(=O)[O-])C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)[O-])O)O)O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=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)[O-])[C@H]([C@@H]([C@@H]2O)O)O)C)[C@H]([C@H]([C@@H]1O)O)O.[Na+].[Na+]
• InChI: InChI=1S/C30H46O14.2Na/c1-30-9-8-14-13-5-3-12(41-28-22(35)18(31)20(33)24(43-28)26(37)38)10-11(13)2-4-15(14)16(30)6-7-17(30)42-29-23(36)19(32)21(34)25(44-29)27(39)40;;/h11-25,28-29,31-36H,2-10H2,1H3,(H,37,38)(H,39,40);;/q;2*+1/p-2/t11-,12-,13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23+,24-,25-,28+,29+,30-;;/m0../s1
• InChIKey: PGKOSYJHAOIGPB-VEGFJEQESA-L

名称和登记号

名称

• IUPAC标准名: disodium (2S,3S,4S,5R,6R)-6-{[(1R,2S,5S,7S,10R,11S,14R,15S)-14-{[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy}-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: disodium (2S,3S,4S,5R,6R)-6-{[(1R,2S,5S,7S,10R,11S,14R,15S)-14-{[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy}-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• 别名: 5α-Estrane-3β,17α-diol Bis(β-D-glucuronide) Disodium Salt

登记号

• PubChem SID: 162262398
• PubChem CID: 71316484

理论计算性质

• Acid pKa: 3.2855027
• 质子受体: 14
• 质子供体: 6
• LogD (pH = 5.5): -3.8106658
• LogD (pH = 7.4): -6.690804
• Log P: 0.0025874956
• 摩尔折射率: 166.3917 cm^3
• 极化性: 59.297283 Å^3
• 极化表面积: 238.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Pale Pink Solid

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - E888900

A metabolite of 17β-Nandrolone (N315000).