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7-Deoxyadriamycinol aglycone

CAT: 0013-GTR19224099-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224099-01Size:100 mg
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Description
7-Deoxyadriamycinol aglycone is a metabolite of the anthracycline chemotherapeutic agent Adriamycin (doxorubicin) . This compound is utilized in pharmacological research to study drug metabolism, disposition, and the mechanisms of anthracycline activity and toxicity in both in vitro and in vivo experimental models.
CAS Number
37818-13-6
Smiles
COc1cccc2C (=O) c3c (O) c4C[C@] (O) (CCc4c (O) c3C (=O) c12) [C@@H] (O) CO
Molecular Formula
C21H20O8
Molecular Weight
400.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7-Deoxyadriamycinol aglycone

adriamycin metabolite

CAS Number37818-13-6
PubChem CID161952
IUPAC Name(9R)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Molecular FormulaC21H20O8
Molecular Weight400.4
XLogP2.3
Topological Polar Surface Area145
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity667
SMILES
COC1=CC=CC2=C1C(=O)C3=C(C4=C(C[C@](CC4)([C@H](CO)O)O)C(=C3C2=O)O)O
InChI
InChI=1S/C21H20O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,13,22-24,26,28H,5-8H2,1H3/t13-,21+/m0/s1
InChIKey
IGJIPNOEJDYNRR-YEJXKQKISA-N
Chemical Structure
2D Structure
2D structure of 7-Deoxyadriamycinol aglycone
CAS: 37818-13-6
CID: 161952
Formula: C21H20O8
MW: 400.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.4
XLogP32.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass400.11581759
Monoisotopic Mass400.11581759
Topological Polar Surface Area145 Ų
Heavy Atom Count29
Formal Charge0
Complexity667
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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