92470-31-0 (盐酸氨柔比星,Amrubicin HCL)

CAS号:
92470-31-0
中文名称:
盐酸氨柔比星
英文名称:
Amrubicin HCL
分子式:
C25H26ClNO9
分子量:
519.928246974945

盐酸氨柔比星(92470-31-0)名称与标识符

名称

中文别名:
盐酸氨柔比星;Amrubicin盐酸盐;(7S-顺式)-9-乙酰基-9-氨基-7-[(2-脱氧-alpha-D-赤式-吡喃戊糖基)氧基]-7,8,9,10-四氢-6,11-二羟基-5,12-萘并萘二酮盐酸盐;
英文别名:
Amrubicin HCL;5,12-Naphthacenedione, 9-acetyl-9-amino-7-[(2-deoxy-α-D-erythro-pentopyranosyl)oxy]-7,8,9,10-tetrahydro-6,11-dihydroxy-, hydrochloride, (7S-cis)-;Amrubicin hydrochloride;92395-36-3 (HCl);DTXSID10911577;AMRUBICIN HYDROCHLORIDE [JAN];SCHEMBL491010;D07100;HY-B0067A;BHMLHEQFWVQAJS-IITOGVPQSA-N;(+)-(7S,9S)-9-ACETYL-9-AMINO-7-((2-DEOXY-.BETA.-D-ERYTHRO-PENTOPYRANOSYL)OXY)-6,11-DIHYDROXY-7,8,9,10-TETRAHYDROTETRACENE-5,12-DIONE HYDROCHLORIDE;CHEMBL481958;5,12-Naphthacenedione, 7,8,9,10-tetrahydro-9-acetyl-9-amino-7-((2-deoxy-beta-D-erythro-pentopyranosyl)oxy)-6,11-dihydroxy-, hydrochloride, (7S-cis)-;UNII-EUL6MP8FZW;92470-31-0;Calsed (TN);Q27277373;Amrubicinhydrochloride;(7S,9S)-9-acetyl-9-amino-7-(((2S,4S,5R)-4,5-dihydroxytetrahydro-2H-pyran-2-yl)oxy)-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride;(7S,9S)-9-acetyl-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride;Amrubicin (hydrochloride);5,12-Naphthacenedione, 9-acetyl-7-((2-deoxy-beta-D-erythro-pentopyranosyl)oxy)-7,8,9,10-tetrahydro-6,11-dihydroxy-, hydrochloride, (7S,9S)-;EUL6MP8FZW;AMRUBICIN HYDROCHLORIDE [WHO-DD];SM5887;Calsed;(+)-(7S,9S)-9-Acetyl-9-amino-7-((2-deoxy-beta-D-erythro-pentopyranosyl)oxy)- 6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride;SM-5887;Amrubicin hydrochloride [USAN];Amrubicin hydrochloride (JAN/USAN);3-Acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2-deoxypentopyranoside--hydrogen chloride (1/1);AMRUBICIN HYDROCHLORIDE [MI];SM 5887;110311-30-3;

标识符

InChIKey:
BHMLHEQFWVQAJS-IITOGVPQSA-N
Inchi:
1S/C25H25NO9.ClH/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31;/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3;1H/t14-,15+,16-,17-,25-;/m0./s1
SMILES:
Cl.O([C@H]1C[C@@H]([C@@H](CO1)O)O)[C@@H]1C2C(=C3C(C4C=CC=CC=4C(C3=C(C=2C[C@@](C(C)=O)(C1)N)O)=O)=O)O

盐酸氨柔比星(92470-31-0)物化性质

实验特性

  • LogP : 2.13410
  • PSA : 176.61000

计算特性

  • 精确分子量 : 519.13000
  • 氢键供体数量 : 6
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 3
  • 同位素质量 : 519.13
  • 重原子数量 : 36
  • 复杂度 : 881
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 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 : 2
  • 拓扑分子极性表面积 : 177A^2

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