methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-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: 174952
• 分子式: C33H39NO13
• 平均质量: 657.66166
• 单一同位素质量: 657.24214031
• 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)CCN1CC1CC1)O
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2ccc3c4c2O[C@@H]2[C@@]54CCN([C@H](C3)[C@]5(O)CCC2=O)CC2CC2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C33H39NO13/c1-15(35)42-25-26(43-16(2)36)28(44-17(3)37)31(47-27(25)30(39)41-4)45-21-8-7-19-13-22-33(40)10-9-20(38)29-32(33,23(19)24(21)46-29)11-12-34(22)14-18-5-6-18/h7-8,18,22,25-29,31,40H,5-6,9-14H2,1-4H3/t22-,25+,26+,27+,28-,29+,31-,32+,33-/m1/s1
• InChIKey: YNIGHJDOOLBUBT-PPJWXUBYSA-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)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-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)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-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: Naltrexone 2,3,4-Tri-O-acetyl-O-β-D-glucuronic Acid Methyl Ester

登记号

• PubChem SID: 164230862
• PubChem CID: 71750925

理论计算性质

• Acid pKa: 13.561595
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): -1.9549146
• LogD (pH = 7.4): -0.31656373
• Log P: 1.1910254
• 摩尔折射率: 155.7369 cm^3
• 极化性: 63.201035 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
• 外观: White Solid

详细说明

Toronto Research Chemicals - N285770

An intermediate in the preparation of Naltrexone metabolites