DM4

1-O-DEMETHYL-6-DEOXYDOXORUBICIN

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

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count6
Bond Count68
Aromatic Bond Count12
2D diagram of DM4

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Chemical Component Summary

Name1-O-DEMETHYL-6-DEOXYDOXORUBICIN
Systematic Name (OpenEye OEToolkits)(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-oxan-2-yl]oxy-4,6,9-trihydroxy-9-(2-hydroxyethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
FormulaC26 H27 N O10
Molecular Weight513.493
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C2c1cc5c(c(O)c1C(=O)c3c2cccc3O)C(OC4OC(C(O)C(N)C4)C)CC(O)(C(=O)CO)C5
SMILESCACTVS3.341C[CH]1O[CH](C[CH](N)[CH]1O)O[CH]2C[C](O)(Cc3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)CO
SMILESOpenEye OEToolkits1.5.0CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3)C(=O)c5cccc(c5C4=O)O)O)(C(=O)CO)O)N)O
Canonical SMILESCACTVS3.341 C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)CO
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3)C(=O)c5cccc(c5C4=O)O)O)(C(=O)CO)O)N)O
InChIInChI1.03 InChI=1S/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3/t10-,14-,16-,18-,22+,26-/m0/s1
InChIKeyInChI1.03 ROILTUODAPUWLG-NRFWZUBKSA-N

Related Resource References

Resource NameReference
PubChem 5288076
ChEBI CHEBI:41919