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Daunorubicin Impurity 57

CAT: 1299-RM-D240357-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D240357-01Size:10 mg
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CAS Number
126643-96-7
Synonyms
(8S,10S) -10- (((2R,4S,5S,6S) -4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -6,8,11-trihydroxy-8- ((R) -1-hydroxyethyl) -1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
Molecular Formula
C27H31NO10
Molecular Weight
529.54
Target Alternative Name
Daunorubicin
Product Name Synonym
(8S,10S) -10- (((2R,4S,5S,6S) -4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -6,8,11-trihydroxy-8- ((R) -1-hydroxyethyl) -1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

Chemical Information

Daunorubicin Impurity 57
CAS Number126643-96-7
PubChem CID71315194
IUPAC Name(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(1R)-1-hydroxyethyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Molecular FormulaC27H31NO10
Molecular Weight529.5
XLogP1.8
Topological Polar Surface Area189
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity918
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)([C@@H](C)O)O)N)O
InChI
InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11+,14-,16-,17-,22+,27-/m0/s1
InChIKey
HJEZFVLKJYFNQW-OXCIRTNUSA-N
Chemical Structure
2D Structure
2D structure of Daunorubicin Impurity 57
CAS: 126643-96-7
CID: 71315194
Formula: C27H31NO10
MW: 529.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight529.5
XLogP31.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass529.19479619
Monoisotopic Mass529.19479619
Topological Polar Surface Area189 Ų
Heavy Atom Count38
Formal Charge0
Complexity918
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes