20736-11-2 (可待因-6-葡糖苷酸,b-D-Glucopyranosiduronic acid, (5a,6a)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-yl(9CI))

CAS号:
20736-11-2
中文名称:
可待因-6-葡糖苷酸
英文名称:
b-D-Glucopyranosiduronic acid, (5a,6a)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-yl(9CI)
分子式:
C24H29NO9
分子量:
475.488367795944

可待因-6-葡糖苷酸(20736-11-2)名称与标识符

名称

中文别名:
可待因-6-葡糖苷酸;
英文别名:
b-D-Glucopyranosiduronic acid, (5a,6a)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-yl(9CI);(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;CODEINE 6-ß-D-GLUCURONIDE SODIUM SALT;Codeine 6-β-D-Glucuronide Sodium Salt;Codeine-6-β-D-glucuronide solution;Codeine-6-glucuronide;beta-D-Glucopyranosiduronic acid, (5alpha,6alpha)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-yl;219533-59-2;Glucopyranosiduronicacid, 7,8-didehydro-4,5a-epoxy-3-methoxy-17-methylmorphinan-6a-yl, b-D- (8CI);Q5140137;BDBM224022;C-6-G HYDRATE-TRIFLUOROACETATE;20736-11-2;.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (5.ALPHA.,6.ALPHA.)-7,8-DIDEHYDRO-4,5-EPOXY-3-METHOXY-17-METHYLMORPHINAN-6-YL;(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;C16577;DTXSID60942952;Codeine-6G;NS00001501;Codeine-6-glucuronide sodium salt;beta-D-Galactopyranosiduronic acid, (5alpha,6alpha)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-yl;UNII-E2M937KY47;Glucopyranosiduronic acid, codeine, b-D- (6CI);CHEBI:80580;Codeine-6-ss-D-glucuronide-D3 solution;Codeine 6-beta-D-Glucuronide 1.0 mg/ml in Water;SCHEMBL6753388;codeine glucuronide;Codeine 6-beta-D-Glucuronide;Codeine 6-beta-D-Glucuronide 0.1 mg/ml in Water;Morphinan, 7,8-didehydro-4,5a-epoxy-6a-(b-D-glucopyranuronosyloxy)-3-methoxy-17-methyl- (8CI);E2M937KY47;

标识符

InChIKey:
CRWVOYRJXPDBPM-HSCJLHHPSA-N
Inchi:
1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1
SMILES:
O1C2=C(C=CC3C[C@@H]4[C@@H]5C=C[C@@H]([C@H]1[C@@]5(C=32)CCN4C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC

可待因-6-葡糖苷酸(20736-11-2)物化性质

实验特性

  • LogP : -0.64450
  • PSA : 138.15000
  • 熔点 : 248-250°C (dec.)
  • 闪点 : 43℃

计算特性

  • 精确分子量 : 475.18400
  • 氢键供体数量 : 4
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 4
  • 同位素质量 : 475.18423150g/mol
  • 重原子数量 : 34
  • 复杂度 : 854
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -2.5
  • 拓扑分子极性表面积 : 138Ų

可待因-6-葡糖苷酸(20736-11-2)安全信息