(2S,3S,4S,5R,6S)-6-{[(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 176868
• 分子式: C29H44O13
• 平均质量: 600.65186
• 单一同位素质量: 600.27819147
• SMILES: C1[C@@H](C=C2[C@H]([C@H]1OC(=O)[C@H](CC)C)[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)O)O)O
• Canonical SMILES: CC[C@@H](C(=O)O[C@H]1C[C@H](O)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)O)O)[C@H](C=C2)C)C
• InChI: InChI=1S/C29H44O13/c1-4-13(2)28(39)40-20-11-17(31)9-15-6-5-14(3)19(22(15)20)8-7-16(30)10-18(32)12-21(33)41-29-25(36)23(34)24(35)26(42-29)27(37)38/h5-6,9,13-14,16-20,22-26,29-32,34-36H,4,7-8,10-12H2,1-3H3,(H,37,38)/t13-,14-,16+,17+,18+,19-,20-,22-,23-,24-,25+,26-,29+/m0/s1
• InChIKey: LUDMSGKNWRDWBH-BPLDQPIWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-{[(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-{[(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: (βR,δR,1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-Hexahydro-β,δ,6-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1-naphthaleneheptanoic Acid β-D-Glucuronide; Pravastatin Glucuronide; Pravastatin Acyl-β-D-glucuronideDISCONTINUED

登记号

• PubChem SID: 164232778
• PubChem CID: 71751741

理论计算性质

• Acid pKa: 3.247681
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): -2.5330868
• LogD (pH = 7.4): -3.7373762
• Log P: -0.30070195
• 摩尔折射率: 145.8965 cm^3
• 极化性: 58.200356 Å^3
• 极化表面积: 220.51 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: 50-54°C

详细说明

Toronto Research Chemicals - P702010

A metabolite of Pravastatin (P702000).