Jujuboside B1
Jujuboside B1 · CAS 68144-21-8
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Jujuboside B1
- CAS
- 68144-21-8
- CID
- 73156987
- IUPAC 名称
- 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Jujuboside B1
- CAS
- 68144-21-8
- CID
- 73156987
- IUPAC 名称
- 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
分子属性
- 分子式
- C52H84O21
- 分子量
- 1045.2 g/mol
- 精确质量
- 1044.55050968 Da
- 单同位素质量
- 1044.55050968 Da
- XLogP
- 0.5
- 极性表面积
- 315 Ų
- 氢键供体
- 11
- 氢键受体
- 21
- 可旋转键
- 10
- 重原子数
- 73
- 净电荷
- 0
- 结构复杂度
- 2010
结构标识
- InChIKey
- OAVAUZCEOWCYCC-UHFFFAOYSA-N
- SMILES
- CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O
- InChI
- InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3