106401-68-7 (阿霉素杂质B,Doxorubicin Ketal Derivative)

CAS号:
106401-68-7
中文名称:
阿霉素杂质B
英文名称:
Doxorubicin Ketal Derivative
分子式:
C29H34BrNO11
分子量:
652.484368801117

阿霉素杂质B(106401-68-7)名称与标识符

名称

中文别名:
(8S,10S)-10-[(3-氨基-2,3,6-三脱氧-alpha-L-来苏-吡喃己糖基)氧基]-8-(2-溴-1,1-二甲氧基乙基)-7,8,9,10-四氢-6,8,11-三羟基-1-甲氧基-5,12-并四苯醌;阿霉素杂质B;(8S,10S)-10-[(3-氨基-2,3,6-三脱氧-alpha-L-吡喃来苏己糖基)氧基]-8-(2-溴-1,1-二甲氧基乙基)-7,8,9,10-四氢-6,8,11-三羟基-1-甲氧基-5,12-并四苯醌;多柔比星杂质B;
英文别名:
(8S,10S)-10-[(3-Amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-8-(2-bromo-1,1-dimethoxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione(Doxorubicin Impurity);(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-bromo-1,1-dimethoxyethyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(8S,10S)-10-[(3-Amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-8-(2-bromo-1,1-dimethoxyethyl)-7,8,9,10-tetrahydro-6,8...;Doxorubicin IMpurity B;Doxorubicin Hydrochloride impurity B;(8S,10S)-10-[(3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-8-(2-bromo-1,1-dimethoxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione;(8S,10S)-10-[(3-AMino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-8-(2-broMo-1,1-diMethoxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-Methoxy-5,12-naphthacenedione (Doxorubicin IMpurity);3Z1AE1LY2D;VALRUBICIN IMPURITY, DAUNORUBICIN BROMOKETAL [USP IMPURITY];5,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-8-(2-BROMO-1,1-DIMETHOXYETHYL)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-, (8S,10S)-;C90351;Daunorubicin bromo dimethyl ketal;DTXSID901099405;14-BROMO-DAUNORUBICIN-SEMIALDEHYDE;5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-8-(2-bromo-1,1-dimethoxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S,10S)-;(8S,10S)-10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-8-(2-BROMO-1,1-DIMETHOXYETHYL)-6,8,11-TRIHYDROXY-1-METHOXY-7,8,9,10-TETRAHYDROTETRACENE-5,12-DIONE;106401-68-7;Q27258225;Valrubicin impurity, daunorubicin bromoketal [USP];(8S,10S)-10-((3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-8-(2-bromo-1,1-dimethoxyethyl)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;Daunorubicin bromoketal;(8S,10S)-10-[(3-Amino-2,3,6-trideoxy-I+/--L-lyxo-hexopyranosyl)oxy]-8-(2-bromo-1,1-dimethoxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione;UNII-3Z1AE1LY2D;

标识符

InChIKey:
JIMPRCTWUQVCIT-BJRCHLRVSA-N
Inchi:
1S/C29H34BrNO11/c1-12-23(32)15(31)8-18(41-12)42-17-10-28(37,29(11-30,39-3)40-4)9-14-20(17)27(36)22-21(25(14)34)24(33)13-6-5-7-16(38-2)19(13)26(22)35/h5-7,12,15,17-18,23,32,34,36-37H,8-11,31H2,1-4H3/t12-,15-,17-,18-,23+,28-/m0/s1
SMILES:
BrCC([C@@]1(CC2C(=C3C(C4C=CC=C(C=4C(C3=C(C=2[C@H](C1)O[C@H]1C[C@@H]([C@@H]([C@H](C)O1)O)N)O)=O)OC)=O)O)O)(OC)OC

阿霉素杂质B(106401-68-7)物化性质

实验特性

  • 溶解度 : Insuluble (2.5E-3 g/L) (25 ºC),
  • 密度 : 1.63±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 651.13152g/mol
  • 氢键供体数量 : 5
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 7
  • 同位素质量 : 651.13152g/mol
  • 重原子数量 : 42
  • 复杂度 : 1010
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 6
  • 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) : 2.6
  • 拓扑分子极性表面积 : 187Ų

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阿霉素杂质B(106401-68-7)参考资料

Reaxys RN:
PubChem CID: