Doxorubicin Impurity 17

CAT: 1299-RM-D240317-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D240317-01Size:10 mg

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CAS Number

1159977-23-7

Synonyms

6,10,11-trihydroxy-8- (2-hydroxyacetyl) -1-methoxytetracene-5,12-dione

Molecular Formula

C21H14O8

Molecular Weight

394.33

Target Alternative Name

Doxorubicin

Product Name Synonym

6,10,11-trihydroxy-8- (2-hydroxyacetyl) -1-methoxytetracene-5,12-dione

Chemical Information

7,8,9,10-Dehydro Doxorubicinone

CAS Number	1159977-23-7
PubChem CID	46780584
IUPAC Name	1,6,11-trihydroxy-3-(2-hydroxyacetyl)-10-methoxytetracene-5,12-dione
Molecular Formula	C21H14O8
Molecular Weight	394.3
XLogP	3.2
Topological Polar Surface Area	141
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	29
Formal Charge	0
Complexity	692

SMILES

COC1=CC=CC2=C1C(=C3C(=C2O)C(=O)C4=C(C3=O)C(=CC(=C4)C(=O)CO)O)O

InChI

InChI=1S/C21H14O8/c1-29-13-4-2-3-9-15(13)21(28)17-16(18(9)25)19(26)10-5-8(12(24)7-22)6-11(23)14(10)20(17)27/h2-6,22-23,25,28H,7H2,1H3

InChIKey

AAIXWCJEVLBUIC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1159977-23-7

CID: 46780584

Formula: C21H14O8

MW: 394.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	394.3
XLogP3	3.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	394.06886740
Monoisotopic Mass	394.06886740
Topological Polar Surface Area	141 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	692
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