105026-49-1 (5,12-萘二酮,8-乙基-7,8,9,10-四氢-1,6,8,11-四羟基-10-[[2,3,6-三脱氧-3-(4-吗啉基)-a-L-lyxo-hexopyranosyl]oxy],(8S-cis)-(9CI),5,12-Naphthacenedione,8-ethyl-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-10-[[2,3,6-trideoxy-3-(4-morpholinyl)-a-L-lyxo-hexopyranosyl]oxy]-,(8S-cis)- (9CI))

CAS号:
105026-49-1
中文名称:
5,12-萘二酮,8-乙基-7,8,9,10-四氢-1,6,8,11-四羟基-10-[[2,3,6-三脱氧-3-(4-吗啉基)-a-L-lyxo-hexopyranosyl]oxy],(8S-cis)-(9CI)
英文名称:
5,12-Naphthacenedione,8-ethyl-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-10-[[2,3,6-trideoxy-3-(4-morpholinyl)-a-L-lyxo-hexopyranosyl]oxy]-,(8S-cis)- (9CI)
分子式:
C30H35NO10
分子量:
569.599609613419

5,12-萘二酮,8-乙基-7,8,9,10-四氢-1,6,8,11-四羟基-10-[[2,3,6-三脱氧-3-(4-吗啉基)-a-L-lyxo-hexopyranosyl]oxy],(8S-cis)-(9CI)(105026-49-1)名称与标识符

名称

英文别名:
5,12-Naphthacenedione,8-ethyl-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-10-[[2,3,6-trideoxy-3-(4-morpholinyl)-a-L-lyxo-hexopyranosyl]oxy]-,(8S-cis)- (9CI);morpholinoanthracycline MX;(8S-cis)-8-Ethyl-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-10-((2,3,6-trideoxy-3-(4-morpholinyl)-alpha-L-lyxo-hexopyranosyl)oxy)-5,12-naphthacenedione;5,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-ethyl-1,6,8,11-tetrahydroxy-10-((3-(4-morpholinyl)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-, (8S-cis)-;Antibiotic MX;105026-49-1;3-ethyl-3,5,10,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-morpholin-4-ylhexopyranoside;5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-10-((2,3,6-trideoxy-3-(4-morpholinyl)-alpha-L-lyxo-hexopyranosyl)oxy)-, (8S-cis)-;9-ethyl-4,6,9,11-tetrahydroxy-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione;DTXSID80909300;

标识符

InChIKey:
OOJMDEXIJQBVTR-UHFFFAOYSA-N
Inchi:
1S/C30H35NO10/c1-3-30(38)12-16-22(19(13-30)41-20-11-17(25(33)14(2)40-20)31-7-9-39-10-8-31)29(37)24-23(27(16)35)26(34)15-5-4-6-18(32)21(15)28(24)36/h4-6,14,17,19-20,25,32-33,35,37-38H,3,7-13H2,1-2H3
SMILES:
O(C1CC(C(C(C)O1)O)N1CCOCC1)C1C2C(=C3C(C4C(=CC=CC=4C(C3=C(C=2CC(CC)(C1)O)O)=O)O)=O)O

5,12-萘二酮,8-乙基-7,8,9,10-四氢-1,6,8,11-四羟基-10-[[2,3,6-三脱氧-3-(4-吗啉基)-a-L-lyxo-hexopyranosyl]oxy],(8S-cis)-(9CI)(105026-49-1)物化性质

实验特性

  • PSA : 166.22
  • 折射率 : 1.698
  • 沸点 : 753.1°Cat760mmHg
  • 闪点 : 409.2°C
  • 密度 : 1.53

计算特性

  • 精确分子量 : 569.22615
  • 氢键供体数量 : 5
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 4
  • 同位素质量 : 569.226
  • 重原子数量 : 41
  • 复杂度 : 990
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 6
  • 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) : 3.2
  • 拓扑分子极性表面积 : 166Ų