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Doxorubicin Impurity 31

CAT: 1299-RM-D240331-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D240331-01Size:10 mg
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CAS Number
59325-98-3
Synonyms
(8S,10R) -8-acetyl-6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
Molecular Formula
C21H18O8
Molecular Weight
398.37
Target Alternative Name
Doxorubicin
Product Name Synonym
(8S,10R) -8-acetyl-6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

Chemical Information

Daunomycinon

See also: Daunorubicin aglycone (annotation moved to); (+)-Daunomycinone (annotation moved to).

CAS Number59325-98-3
PubChem CID12309123
IUPAC Name(7R,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Molecular FormulaC21H18O8
Molecular Weight398.4
XLogP2.2
Topological Polar Surface Area141
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity721
SMILES
CC(=O)[C@]1(C[C@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O)O
InChI
InChI=1S/C21H18O8/c1-8(22)21(28)6-10-13(11(23)7-21)19(26)16-15(18(10)25)17(24)9-4-3-5-12(29-2)14(9)20(16)27/h3-5,11,23,25-26,28H,6-7H2,1-2H3/t11-,21+/m1/s1
InChIKey
YOFDHOWPGULAQF-FIKIJFGZSA-N
Chemical Structure
2D Structure
2D structure of Daunomycinon
CAS: 59325-98-3
CID: 12309123
Formula: C21H18O8
MW: 398.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.4
XLogP32.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass398.10016753
Monoisotopic Mass398.10016753
Topological Polar Surface Area141 Ų
Heavy Atom Count29
Formal Charge0
Complexity721
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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