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Doxorubicinol

CAT: 0024-sc-495904ASize: 25 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-495904ASize:25 mg
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CAS Number
54193-28-1

Chemical Information

Doxorubicinol

Doxorubicinol is a member of the class of tetracenequinones that is the major metabolite of the anthracycline doxorubicin, a chemotherapeutic agent effective against a broad range of malignant neoplasms. It is thought to exhibit cardiotoxic properties. It has a role as a drug metabolite and a cardiotoxic agent. It is a member of p-quinones, a polyol, a member of phenols, a deoxy hexoside, an aromatic ether, an aminoglycoside, an anthracycline antibiotic and a member of tetracenequinones. It derives from a hydride of a tetracene.

CAS Number54193-28-1
PubChem CID83970
IUPAC Name(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Molecular FormulaC27H31NO11
Molecular Weight545.5
XLogP1.3
Topological Polar Surface Area209
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity935
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](CO)O)O)N)O
InChI
InChI=1S/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15-17,22,29-31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,16-,17-,22+,27-/m0/s1
InChIKey
NKZRZOVSJNSBFR-FEMMEMONSA-N
Chemical Structure
2D Structure
2D structure of Doxorubicinol
CAS: 54193-28-1
CID: 83970
Formula: C27H31NO11
MW: 545.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight545.5
XLogP31.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass545.18971080
Monoisotopic Mass545.18971080
Topological Polar Surface Area209 Ų
Heavy Atom Count39
Formal Charge0
Complexity935
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

Related Products

CatalogName
sc-218273CDoxorubicinone
sc-218273FDoxorubicinone
sc-218273ADoxorubicinone
sc-218273DDoxorubicinone
sc-218273Doxorubicinone
sc-218273EDoxorubicinone
sc-218273BDoxorubicinone
sc-280681Doxorubicin
sc-280681ADoxorubicin
sc-200923DDoxorubicin hydrochloride

Alternative Products

CatalogName
MBS5775081Doxorubicinol
447686-01Doxorubicinol (>90%)
T40736Doxorubicinol hydrochloride
CS-O-15602Doxorubicinol TFA
HY-G0022Doxorubicinol (hydrochloride)
RM-A042506-01Doxorubicinol-13CD3
FD76789-01Doxorubicinol, mixture of diastereomers
RM-A042503-01Doxorubicinol Impurity 3
RM-A042504-01Doxorubicinol Impurity 4
RM-A042502-01Doxorubicinol Impurity 2

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