141434-67-5 (5,12-萘二酮,10-[(3-氨基-2,3,6-三脱氧-a-L-lyxo-hexopyranosyl)氧基]-8-(1,2-二羟基乙基)-7,8,9,10-四氢-6,8,11-三羟基-1-甲氧基-,5,12-Naphthacenedione,10-[(3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranosyl)oxy]-8-(1,2-dihydroxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-)

CAS号:
141434-67-5
中文名称:
5,12-萘二酮,10-[(3-氨基-2,3,6-三脱氧-a-L-lyxo-hexopyranosyl)氧基]-8-(1,2-二羟基乙基)-7,8,9,10-四氢-6,8,11-三羟基-1-甲氧基-
英文名称:
5,12-Naphthacenedione,10-[(3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranosyl)oxy]-8-(1,2-dihydroxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-
分子式:
C27H31NO11
分子量:
545.535148859024

5,12-萘二酮,10-[(3-氨基-2,3,6-三脱氧-a-L-lyxo-hexopyranosyl)氧基]-8-(1,2-二羟基乙基)-7,8,9,10-四氢-6,8,11-三羟基-1-甲氧基-(141434-67-5)名称与标识符

名称

英文别名:
5,12-Naphthacenedione,10-[(3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranosyl)oxy]-8-(1,2-dihydroxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-;5,12-Naphthacenedione,10-[(3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranosyl)oxy]-8-(1,2-dihydroxy...;5,12-Naphthacenedione,10-[(3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranosyl)oxy]-8-(1,2-dihydroxyethyl)-7,8,9,10-tetrahydro-6,8,;10-((3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-8-(1,2-dihydroxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione;13-Dihydrodoxorubicin;3-(1,2-dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-;5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-8-(1,2-dihydroxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-;7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;10-(((4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;141434-67-5;Adriamycinol, 13-Dihydrodoxorubicin;

标识符

InChIKey:
NKZRZOVSJNSBFR-CHSNQWSYSA-N
Inchi:
1S/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15-17,22,29-31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15?,16?,17?,22+,27?/m0/s1
SMILES:
O(C1C[C@@H]([C@@H]([C@H](C)O1)O)N)C1C2C(=C3C(C4C(=CC=CC=4C(C3=C(C=2CC(C(CO)O)(C1)O)O)=O)OC)=O)O

5,12-萘二酮,10-[(3-氨基-2,3,6-三脱氧-a-L-lyxo-hexopyranosyl)氧基]-8-(1,2-二羟基乙基)-7,8,9,10-四氢-6,8,11-三羟基-1-甲氧基-(141434-67-5)物化性质

计算特性

  • 精确分子量 : 545.18971080g/mol
  • 氢键供体数量 : 7
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 5
  • 同位素质量 : 545.18971080g/mol
  • 重原子数量 : 39
  • 复杂度 : 935
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 不确定原子立构中心数量 : 4
  • 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) : 1.3
  • 拓扑分子极性表面积 : 209Ų