8I5

3N methyl nemycin B

Created:2021-10-19
Last modified:  2022-11-02

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Chemical Details

Formal Charge0
Atom Count91
Chiral Atom Count19
Bond Count94
Aromatic Bond Count0
2D diagram of 8I5
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Chemical Component Summary

Name3N methyl nemycin B
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{R},5~{S},6~{R})-2-(aminomethyl)-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-2-[(2~{S},3~{R},4~{R},5~{S})-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-4-azanyl-6-(methylamino)-3-oxidanyl-cyclohexyl]oxy-5-azanyl-oxane-3,4-diol
FormulaC24 H48 N6 O13
Molecular Weight628.67
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN[CH]1C[CH](N)[CH](O)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CN)[CH](O)[CH](O)[CH]3N)[CH]2O)[CH]1O[CH]4O[CH](CN)[CH](O)[CH](O)[CH]4N
SMILESOpenEye OEToolkits2.0.7CNC1CC(C(C(C1OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N
Canonical SMILESCACTVS3.385 CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@@H]3N)[C@H]2O)[C@@H]1O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@@H]4N
Canonical SMILESOpenEye OEToolkits2.0.7 CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O[C@@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N
InChIInChI1.06 InChI=1S/C24H48N6O13/c1-30-7-2-6(27)13(32)21(19(7)41-22-11(28)16(35)14(33)8(3-25)38-22)43-24-18(37)20(10(5-31)40-24)42-23-12(29)17(36)15(34)9(4-26)39-23/h6-24,30-37H,2-5,25-29H2,1H3/t6-,7+,8-,9+,10+,11+,12+,13+,14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+/m1/s1
InChIKeyInChI1.06 FCJYTWXMZQXWFB-HGRVKHENSA-N

Related Resource References

Resource NameReference
PubChem 165416270