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Doxorubicin

CAT: 0024-sc-280681ASize: 5 mgDry Ice: NoHazardous: No
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CAS Number
23214-92-8

Chemical Information

Doxorubicin

Doxorubicin is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a member of p-quinones, a deoxy hexoside, an aminoglycoside, an anthracycline, an anthracycline antibiotic and a member of tetracenequinones. It has a role as an Escherichia coli metabolite. It is functionally related to an Adriamycinone. It is a conjugate base of a doxorubicin(1+). It derives from a hydride of a tetracene.

CAS Number23214-92-8
PubChem CID31703
IUPAC Name(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Molecular FormulaC27H29NO11
Molecular Weight543.5
XLogP1.3
Topological Polar Surface Area206
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity977
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(=O)CO)O)N)O
InChI
InChI=1S/C27H29NO11/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-,17-,22+,27-/m0/s1
InChIKey
AOJJSUZBOXZQNB-TZSSRYMLSA-N
Chemical Structure
2D Structure
2D structure of Doxorubicin
CAS: 23214-92-8
CID: 31703
Formula: C27H29NO11
MW: 543.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.5
XLogP31.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass543.17406074
Monoisotopic Mass543.17406074
Topological Polar Surface Area206 Ų
Heavy Atom Count39
Formal Charge0
Complexity977
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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