methyl (3R)-3-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5,9-bis(acetyloxy)-2,15-dimethyl(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]butanoate

• ChemBase编号: 166780
• 分子式: C28H44O6
• 平均质量: 476.64536
• 单一同位素质量: 476.31378913
• SMILES: C1C[C@@H](C[C@@H]2[C@]1([C@@H]1[C@@H]([C@@H](C2)OC(=O)C)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](CC(=O)OC)C)C)C)OC(=O)C
• Canonical SMILES: COC(=O)C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](OC(=O)C)C[C@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)C
• InChI: InChI=1S/C28H44O6/c1-16(13-25(31)32-6)21-7-8-22-26-23(10-12-28(21,22)5)27(4)11-9-20(33-17(2)29)14-19(27)15-24(26)34-18(3)30/h16,19-24,26H,7-15H2,1-6H3/t16-,19+,20+,21-,22+,23+,24-,26+,27+,28-/m1/s1
• InChIKey: SSSUNRYYXMSDPC-LPEDGBCPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3R)-3-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5,9-bis(acetyloxy)-2,15-dimethyl(4,4,5,6,6-^2H₅)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]butanoate
• IUPAC传统名: methyl (3R)-3-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5,9-bis(acetyloxy)-2,15-dimethyl(4,4,5,6,6-^2H₅)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]butanoate
• 别名: (3β,5β,7β)-3,7-Bis(acetyloxy)-24-norcholan-23-oic-d5 Acid Methyl Ester; 3β,7β-Di-O-acetyl 24-Nor 3β-Ursodeoxycholic Acid-d5 Methyl Ester

登记号

• PubChem SID: 162260913
• PubChem CID: 71315878

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2968817
• LogD (pH = 7.4): 4.2968817
• Log P: 4.2968817
• 摩尔折射率: 127.7449 cm^3
• 极化性: 51.696754 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - D353412

Side product in the preparation of 24-Norursodeoxycholic Acid (N865300) metabolite.