MAR

4'-EPI-4'-(2-DEOXYFUCOSE)DAUNOMYCIN

Created:1999-07-08
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count10
Bond Count91
Aromatic Bond Count12
2D diagram of MAR

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Chemical Component Summary

Name4'-EPI-4'-(2-DEOXYFUCOSE)DAUNOMYCIN
SynonymsMAR70; DAUNOMYCIN DERIVATIVE
Systematic Name (OpenEye OEToolkits)(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-9-ethanoyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
FormulaC33 H39 N O13
Molecular Weight657.662
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C2c1c(O)c6c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC6OC5OC(C(OC4OC(C(O)C(O)C4)C)C(N)C5)C
SMILESCACTVS3.341COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH](N)[CH](O[CH]6C[CH](O)[CH](O)[CH](C)O6)[CH](C)O5)c4c(O)c3C(=O)c12)C(C)=O
SMILESOpenEye OEToolkits1.5.0CC1C(C(CC(O1)OC2C(OC(CC2N)OC3CC(Cc4c3c(c5c(c4O)C(=O)c6cccc(c6C5=O)OC)O)(C(=O)C)O)C)O)O
Canonical SMILESCACTVS3.341 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O[C@H]6C[C@H](O)[C@@H](O)[C@H](C)O6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2N)O[C@H]3C[C@@](Cc4c3c(c5c(c4O)C(=O)c6cccc(c6C5=O)OC)O)(C(=O)C)O)C)O)O
InChIInChI1.03 InChI=1S/C33H39NO13/c1-12-27(37)18(36)9-22(44-12)47-32-13(2)45-21(8-17(32)34)46-20-11-33(42,14(3)35)10-16-24(20)31(41)26-25(29(16)39)28(38)15-6-5-7-19(43-4)23(15)30(26)40/h5-7,12-13,17-18,20-22,27,32,36-37,39,41-42H,8-11,34H2,1-4H3/t12-,13-,17-,18-,20-,21-,22-,27-,32+,33-/m0/s1
InChIKeyInChI1.03 QTGKDZKONUUXOU-NIGIIATCSA-N

Related Resource References

Resource NameReference
PubChem 5288775