Doxorubicin Impurity 19

CAT: 1299-RM-D240319-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D240319-01Size:10 mg

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CAS Number

20982-41-6

Synonyms

8-acetyl-6,10,11-trihydroxy-1-methoxytetracene-5,12-dione

Molecular Formula

C21H14O7

Molecular Weight

378.33

Target Alternative Name

Doxorubicin

Product Name Synonym

8-acetyl-6,10,11-trihydroxy-1-methoxytetracene-5,12-dione

Chemical Information

3-Acetyl-1,6,11-trihydroxy-10-methoxytetracene-5,12-dione

CAS Number	20982-41-6
PubChem CID	633231
IUPAC Name	3-acetyl-1,6,11-trihydroxy-10-methoxytetracene-5,12-dione
Molecular Formula	C21H14O7
Molecular Weight	378.3
XLogP	3.8
Topological Polar Surface Area	121
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Heavy Atom Count	28
Formal Charge	0
Complexity	676

SMILES

CC(=O)C1=CC2=C(C(=C1)O)C(=O)C3=C(C4=C(C=CC=C4OC)C(=C3C2=O)O)O

InChI

InChI=1S/C21H14O7/c1-8(22)9-6-11-14(12(23)7-9)20(26)17-16(19(11)25)18(24)10-4-3-5-13(28-2)15(10)21(17)27/h3-7,23-24,27H,1-2H3

InChIKey

HKHNHEFBYGYLQM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 20982-41-6

CID: 633231

Formula: C21H14O7

MW: 378.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	378.3
XLogP3	3.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	378.07395278
Monoisotopic Mass	378.07395278
Topological Polar Surface Area	121 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	676
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes