2520-21-0 (D-红-a-D-半乳糖-八吡喃糖苷,2-[(2-羟基苯甲酰基)氧基]乙基6,8-二脱氧-7-O-甲基-6-[[(2S)-1-甲基-2-吡咯烷基]羰基]氨基]-1-硫代-,D-erythro-a-D-galacto-Octopyranoside,2-[(2-hydroxybenzoyl)oxy]ethyl6,8-dideoxy-7-O-methyl-6-[[[(2S)-1-methyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-)

CAS号:
2520-21-0
中文名称:
D-红-a-D-半乳糖-八吡喃糖苷,2-[(2-羟基苯甲酰基)氧基]乙基6,8-二脱氧-7-O-甲基-6-[[(2S)-1-甲基-2-吡咯烷基]羰基]氨基]-1-硫代-
英文名称:
D-erythro-a-D-galacto-Octopyranoside,2-[(2-hydroxybenzoyl)oxy]ethyl6,8-dideoxy-7-O-methyl-6-[[[(2S)-1-methyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-
分子式:
C24H36N2O9S
分子量:
528.615646362305

D-红-a-D-半乳糖-八吡喃糖苷,2-[(2-羟基苯甲酰基)氧基]乙基6,8-二脱氧-7-O-甲基-6-[[(2S)-1-甲基-2-吡咯烷基]羰基]氨基]-1-硫代-(2520-21-0)名称与标识符

名称

英文别名:
D-erythro-a-D-galacto-Octopyranoside,2-[(2-hydroxybenzoyl)oxy]ethyl6,8-dideoxy-7-O-methyl-6-[[[(2S)-1-methyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-;D-erythro-a-D-galacto-Octopyranoside,2-[(2-hydroxybenzoyl)oxy]ethyl6,8-dideoxy-7-O-methyl-6-[[[(2S)-1-methyl-2-pyrrolidinyl]c;2-[(2-Hydroxybenzoyl)oxy]ethyl 6,8-dideoxy-7-O-methyl-6-[[[(2S)-1-methyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-D-erythro-;D-erythro-D-galacto-Octopyranoside, 2-hydroxyethyl 6,8-dideoxy-7-O-methyl-6-(1-methyl-L-2-pyrrolidinecarboxamido)-1-thio-, monosalicylate (ester), .alpha.-;D-erythro-D-galacto-Octopyranoside,8-dideoxy-7-O-methyl-6-(1-methyl-L-2-pyrrolidinecarboxamido)-1-thio-, monosalicylate (ester), .alpha.-;D-erythro-.alpha.-D-galacto-Octopyranoside,8-dideoxy-7-O-methyl-6-[[(1-methyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-, (S)-;NSC-9147;U-5524;SCHEMBL3674069;D-erythro-.alpha.-D-galacto-Octopyranoside, 2-[(2-hydroxybenzoyl)oxy]ethyl 6,8-dideoxy-7-O-methyl-6-[[(1-methyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-, (S)-;2-[(6,8-Dideoxy-7-O-methyl-6-([(1-methyl-2-pyrrolidinyl)carbonyl]amino)octopyranosyl)thio]ethyl salicylate #;2-[3, 4, 5-trihydroxy-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate;WLN: T6OTJ BS2OVR BQ& CQ DQ EQ FYY1&O1&MV- BT5NTJ A1;Celesticetin;2520-21-0;A-D-galacto-octopyranoside;NSC9147;2-[3,4,5-trihydroxy-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate;VMSQKUCYEMOKMM-UHFFFAOYSA-N;

标识符

InChIKey:
VMSQKUCYEMOKMM-UHFFFAOYSA-N
Inchi:
1S/C24H36N2O9S/c1-13(33-3)17(25-22(31)15-8-6-10-26(15)2)21-19(29)18(28)20(30)24(35-21)36-12-11-34-23(32)14-7-4-5-9-16(14)27/h4-5,7,9,13,15,17-21,24,27-30H,6,8,10-12H2,1-3H3,(H,25,31)
SMILES:
S(CCOC(C1C=CC=CC=1O)=O)C1C(C(C(C(C(C(C)OC)NC(C2CCCN2C)=O)O1)O)O)O

D-红-a-D-半乳糖-八吡喃糖苷,2-[(2-羟基苯甲酰基)氧基]乙基6,8-二脱氧-7-O-甲基-6-[[(2S)-1-甲基-2-吡咯烷基]羰基]氨基]-1-硫代-(2520-21-0)物化性质

实验特性

  • LogP : 0.03250
  • PSA : 183.32000
  • 折射率 : 1.618
  • 沸点 : 748.7°Cat760mmHg
  • 闪点 : 406.6°C
  • 比旋光度 : D24 +126.6° (c = 0.5 in chloroform)
  • 密度 : 1.39

计算特性

  • 精确分子量 : 528.214
  • 氢键供体数量 : 5
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 11
  • 同位素质量 : 528.214
  • 重原子数量 : 36
  • 复杂度 : 732
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 不确定原子立构中心数量 : 1
  • 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) : 1.4
  • 拓扑分子极性表面积 : 183A^2

D-红-a-D-半乳糖-八吡喃糖苷,2-[(2-羟基苯甲酰基)氧基]乙基6,8-二脱氧-7-O-甲基-6-[[(2S)-1-甲基-2-吡咯烷基]羰基]氨基]-1-硫代-(2520-21-0)相关文献