1404-52-0 (5,12-萘二酮,8-乙基-7,8,9,10-四氢-1,6,7,8,11-五羟基-10-[[2,3,6-三脱氧-3-(二甲氨基)-a-L-lyxo-吡喃己基]氧]-(7R,8R,10S)-,5,12-Naphthacenedione,8-ethyl-7,8,9,10-tetrahydro-1,6,7,8,11-pentahydroxy-10-[[2,3,6-trideoxy-3-(dimethylamino)-a-L-lyxo-hexopyranosyl]oxy]-,(7R,8R,10S)-)

CAS号:
1404-52-0
中文名称:
5,12-萘二酮,8-乙基-7,8,9,10-四氢-1,6,7,8,11-五羟基-10-[[2,3,6-三脱氧-3-(二甲氨基)-a-L-lyxo-吡喃己基]氧]-(7R,8R,10S)-
英文名称:
5,12-Naphthacenedione,8-ethyl-7,8,9,10-tetrahydro-1,6,7,8,11-pentahydroxy-10-[[2,3,6-trideoxy-3-(dimethylamino)-a-L-lyxo-hexopyranosyl]oxy]-,(7R,8R,10S)-
分子式:
C28H33NO10
分子量:
543.562329053879

5,12-萘二酮,8-乙基-7,8,9,10-四氢-1,6,7,8,11-五羟基-10-[[2,3,6-三脱氧-3-(二甲氨基)-a-L-lyxo-吡喃己基]氧]-(7R,8R,10S)-(1404-52-0)名称与标识符

名称

英文别名:
5,12-Naphthacenedione,8-ethyl-7,8,9,10-tetrahydro-1,6,7,8,11-pentahydroxy-10-[[2,3,6-trideoxy-3-(dimethylamino)-a-L-lyxo-hexopyranosyl]oxy]-,(7R,8R,10S)-;(7S,9R,10R)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione;Betaclamycin T;b-Rhodomycin I;Rhodomycin B;β-Rhodomycin I;beta-Rhodomycin;(7R)-8-Ethyl-7,8,9,10-tetrahydro-1,6,7,8α,11-pentahydroxy-10α-[(3-dimethylamino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-5,12-naphthacenedione;.BETA.-RHODOMYCIN 1;338LTB451D;RHODOMYCIN B [MI];ANTIBIOTIC BA 32C;BRN 0073612;CHEBI:81879;DTXSID40161326;Q27155642;C18642;1404-52-0;UNII-338LTB451D;5,12-NAPHTHACENEDIONE, 8-ETHYL-7,8,9,10-TETRAHYDRO-1,6,7,8,11-PENTAHYDROXY-10-((2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-, (7R,8R,10S)-;(7S,9R,10R)-13-DEOXO-10-HYDROXYCARMINOMCYIN;4-18-00-07401 (Beilstein Handbook Reference);beta-Rhodomycin 1;NSC 102813;b-Rhodomycin 1;

标识符

InChIKey:
HINUXGZHCXYZMB-DJNFHWKQSA-N
Inchi:
1S/C28H33NO10/c1-5-28(37)10-15(39-16-9-13(29(3)4)22(31)11(2)38-16)18-21(27(28)36)26(35)19-20(25(18)34)24(33)17-12(23(19)32)7-6-8-14(17)30/h6-8,11,13,15-16,22,27,30-31,34-37H,5,9-10H2,1-4H3/t11-,13-,15-,16-,22+,27+,28+/m0/s1
SMILES:
O([C@H]1C[C@@H]([C@@H]([C@H](C)O1)O)N(C)C)[C@@H]1C2C(=C3C(C4C(=CC=CC=4C(C3=C(C=2[C@H]([C@@](CC)(C1)O)O)O)=O)O)=O)O

5,12-萘二酮,8-乙基-7,8,9,10-四氢-1,6,7,8,11-五羟基-10-[[2,3,6-三脱氧-3-(二甲氨基)-a-L-lyxo-吡喃己基]氧]-(7R,8R,10S)-(1404-52-0)物化性质

实验特性

  • PSA : 177.22

计算特性

  • 精确分子量 : 515.17917
  • 氢键供体数量 : 6
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 4
  • 同位素质量 : 543.21044625g/mol
  • 重原子数量 : 39
  • 复杂度 : 947
  • 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 : 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
  • 拓扑分子极性表面积 : 177Ų

5,12-萘二酮,8-乙基-7,8,9,10-四氢-1,6,7,8,11-五羟基-10-[[2,3,6-三脱氧-3-(二甲氨基)-a-L-lyxo-吡喃己基]氧]-(7R,8R,10S)-(1404-52-0)相关文献