methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,5R,13R,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylate

• ChemBase编号: 174937
• 分子式: C32H37NO13
• 平均质量: 643.63508
• 单一同位素质量: 643.22649025
• SMILES: [C@H]1(O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)Oc1c2c3c(cc1)C[C@@H]1[C@]4([C@@]3([C@H](C(=O)CC4)O2)CCN1CC=C)O
• Canonical SMILES: C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O[C@@H]1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)O
• InChI: InChI=1S/C32H37NO13/c1-6-12-33-13-11-31-22-18-7-8-20(23(22)45-28(31)19(37)9-10-32(31,39)21(33)14-18)44-30-27(43-17(4)36)25(42-16(3)35)24(41-15(2)34)26(46-30)29(38)40-5/h6-8,21,24-28,30,39H,1,9-14H2,2-5H3/t21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
• InChIKey: JXGSHKVLZQKITC-AIVUKNLLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,5R,13R,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,5R,13R,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylate
• 别名: Naloxone 2,3,4-Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester

登记号

• PubChem SID: 164230847
• PubChem CID: 71750917

理论计算性质

• Acid pKa: 13.56116
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): -1.1468668
• LogD (pH = 7.4): 0.58660966
• Log P: 1.1416979
• 摩尔折射率: 152.9576 cm^3
• 极化性: 61.834488 Å^3
• 极化表面积: 173.43 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

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 - N285015

Naltrexone glucuronide metabolite derivative.