83378-70-5 ((+)-5-O-[2-O,3-O-[6-Amino-1,6-dideoxy-L-glycero-D-galacto-heptopyranose-1-ylidene]-β-D-manno-hexopyranosyl]-N'-methyl-2-deoxy-D-streptamine,(3'R,3aS,4S,4'S,5'R,6R,6'R,7R,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-3',4',5',7-tetrol (non-preferred name))

CAS号:
83378-70-5
中文名称:
(+)-5-O-[2-O,3-O-[6-Amino-1,6-dideoxy-L-glycero-D-galacto-heptopyranose-1-ylidene]-β-D-manno-hexopyranosyl]-N'-methyl-2-deoxy-D-streptamine
英文名称:
(3'R,3aS,4S,4'S,5'R,6R,6'R,7R,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-3',4',5',7-tetrol (non-preferred name)
分子式:
C20H37N3O13
分子量:
527.520087003708

(+)-5-O-[2-O,3-O-[6-Amino-1,6-dideoxy-L-glycero-D-galacto-heptopyranose-1-ylidene]-β-D-manno-hexopyranosyl]-N'-methyl-2-deoxy-D-streptamine(83378-70-5)名称与标识符

名称

中文别名:
(+)-5-O-[2-O,3-O-[6-Amino-1,6-dideoxy-L-glycero-D-galacto-heptopyranose-1-ylidene]-β-D-manno-hexopyranosyl]-N'-methyl-2-deoxy-D-streptamine;
英文别名:
(3'R,3aS,4S,4'S,5'R,6R,6'R,7R,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-3',4',5',7-tetrol (non-preferred name);LogP;Antibiotic RH 5012C;83378-70-5;RH 5012C;D-Streptamine, O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1-2-3)-O-beta-D-mannoypyranosyl-(1-5)-2-deoxy-N(sup 3)-methyl-;

标识符

InChIKey:
GRRNUXAQVGOGFE-UHFFFAOYSA-N
Inchi:
1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3
SMILES:
CNC1C(O)C(OC2C3C(OC4(C(O)C(O)C(O)C(C(CO)N)O4)O3)C(O)C(CO)O2)C(O)C(N)C1

(+)-5-O-[2-O,3-O-[6-Amino-1,6-dideoxy-L-glycero-D-galacto-heptopyranose-1-ylidene]-β-D-manno-hexopyranosyl]-N'-methyl-2-deoxy-D-streptamine(83378-70-5)物化性质

计算特性

  • 精确分子量 : 527.23263824g/mol
  • 氢键供体数量 : 11
  • 氢键受体数量 : 16
  • 可旋转化学键数量 : 6
  • 同位素质量 : 527.23263824g/mol
  • 重原子数量 : 36
  • 复杂度 : 756
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 15
  • 不确定原子立构中心数量 : 1
  • 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) : -6.6
  • 拓扑分子极性表面积 : 272Ų