methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,5S,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl]oxy}oxane-2-carboxylate

• ChemBase编号: 174815
• 分子式: C30H35NO12
• 平均质量: 601.5984
• 单一同位素质量: 601.21592557
• SMILES: c1(c2c3c(cc1)C[C@H]1[C@H]4[C@@]3([C@H]([C@H](C=C4)O)O2)CCN1C)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2ccc3c4c2O[C@@H]2[C@@]54CCN([C@@H](C3)[C@@H]5C=C[C@@H]2O)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C30H35NO12/c1-13(32)38-23-24(39-14(2)33)26(40-15(3)34)29(43-25(23)28(36)37-5)41-20-9-6-16-12-18-17-7-8-19(35)27-30(17,10-11-31(18)4)21(16)22(20)42-27/h6-9,17-19,23-27,29,35H,10-12H2,1-5H3/t17-,18-,19-,23-,24-,25-,26+,27-,29+,30-/m0/s1
• InChIKey: OJXQIAQIYWRVMF-HIRJWNRASA-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,5S,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraen-10-yl]oxy}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,5S,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraen-10-yl]oxy}oxane-2-carboxylate
• 别名: Morphine 3-β-D-glucuronide Triacetate Methyl Ester; (5α,6α)-7,8-Didehydro-4,5-epoxy-6-hydroxy-17-methylmorphinan-3-yl β-D-Glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate; Morphine 3-(Tri-O-acetyl-β-D-glucuronide) Methyl Ester

登记号

• CAS号: 151250-15-6
• PubChem SID: 164230725
• PubChem CID: 71750843

理论计算性质

• Acid pKa: 13.782739
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -2.5591972
• LogD (pH = 7.4): -1.053433
• Log P: 0.71853393
• 摩尔折射率: 144.3578 cm^3
• 极化性: 57.974678 Å^3
• 极化表面积: 156.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: >188°C (dec.)

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - M652325

Protected Morphine metabolite.