NGU

U-58872, HYDROXY DERIVATIVE OF NOGALAMYCIN

Created:1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count106
Chiral Atom Count13
Bond Count112
Aromatic Bond Count12
2D diagram of NGU

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Chemical Component Summary

NameU-58872, HYDROXY DERIVATIVE OF NOGALAMYCIN
Systematic Name (OpenEye OEToolkits)n/a
FormulaC39 H49 N O17
Molecular Weight803.803
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC)C7c4c(c(O)c5C(=O)c3c(O)cc1c(OC2OC1(C(O)C(N(C)CO)C2O)C)c3C(=O)c5c4)C(OC6OC(C)C(OC)C(OC)(C)C6OC)CC7(O)C
SMILESCACTVS3.341CO[CH]1[CH](C)O[CH](O[CH]2C[C](C)(O)[CH](C(=O)OC)c3cc4C(=O)c5c6O[CH]7O[C](C)([CH](O)[CH]([CH]7O)N(C)CO)c6cc(O)c5C(=O)c4c(O)c23)[CH](OC)[C]1(C)OC
SMILESOpenEye OEToolkits1.5.0CC1C(C(C(C(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)c5c(c(cc6c5OC7C(C(C(C6(O7)C)O)N(C)CO)O)O)C4=O)O)C(=O)OC)(C)O)OC)(C)OC)OC
Canonical SMILESCACTVS3.341 CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)N(C)CO)c6cc(O)c5C(=O)c4c(O)c23)[C@H](OC)[C@]1(C)OC
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c5c(c(cc6c5O[C@H]7[C@H]([C@@H]([C@H]([C@@]6(O7)C)O)[N@@](C)CO)O)O)C4=O)O)C(=O)OC)(C)O)OC)(C)OC)OC
InChIInChI1.03 InChI=1S/C39H49NO17/c1-14-32(50-6)39(4,53-9)33(51-7)36(54-14)55-19-12-37(2,49)24(34(48)52-8)15-10-16-21(27(44)20(15)19)28(45)22-18(42)11-17-30(23(22)26(16)43)56-35-29(46)25(40(5)13-41)31(47)38(17,3)57-35/h10-11,14,19,24-25,29,31-33,35-36,41-42,44,46-47,49H,12-13H2,1-9H3/t14-,19-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1
InChIKeyInChI1.03 LZNCBRPUGPTNSO-JYOBTZKQSA-N

Related Resource References

Resource NameReference
PubChem 5289025