773

CETHROMYCIN

Created:2003-02-10
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count114
Chiral Atom Count13
Bond Count118
Aromatic Bond Count11
2D diagram of 773

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Chemical Component Summary

NameCETHROMYCIN
SynonymsABT-773
Systematic Name (OpenEye OEToolkits)(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
FormulaC42 H59 N3 O10
Molecular Weight765.932
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C4C(C(OC1OC(CC(N(C)C)C1O)C)C(OC\C=C\c2cc3ccccc3nc2)(C)CC(C(=O)C(C)C5NC(=O)OC5(C)C(OC(=O)C4C)CC)C)C
SMILESCACTVS3.341CC[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]3NC(=O)O[C]13C)OCC=Cc4cnc5ccccc5c4
SMILESOpenEye OEToolkits1.5.0CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC=Cc4cc5ccccc5nc4)C)C)NC(=O)O2)C
Canonical SMILESCACTVS3.341 CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@]13C)OC\C=C\c4cnc5ccccc5c4
Canonical SMILESOpenEye OEToolkits1.5.0 CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC\C=C\c4cc5ccccc5nc4)C)C)NC(=O)O2)C
InChIInChI1.03 InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1
InChIKeyInChI1.03 PENDGIOBPJLVBT-ONLVEXIXSA-N

Related Resource References

Resource NameReference
PubChem 447451
ChEBI CHEBI:29506