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Doxorubicinone

CAT: 0607-BA7655-.5Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0607-BA7655-.5Size:500 µg
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CAS Number
24385-10-2
Molecular Formula
C21H18O9
Molecular Weight
414.36
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Adriamycin aglycone

Adriamycinone is a quinone and a member of tetracenes.

CAS Number24385-10-2
PubChem CID72401
IUPAC Name(7S,9S)-6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Molecular FormulaC21H18O9
Molecular Weight414.4
XLogP1.6
Topological Polar Surface Area162
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity738
SMILES
COC1=CC=CC2=C1C(=O)C3=C(C4=C(C[C@](C[C@@H]4O)(C(=O)CO)O)C(=C3C2=O)O)O
InChI
InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3/t10-,21-/m0/s1
InChIKey
IBZGBXXTIGCACK-CWKPULSASA-N
Chemical Structure
2D Structure
2D structure of Adriamycin aglycone
CAS: 24385-10-2
CID: 72401
Formula: C21H18O9
MW: 414.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.4
XLogP31.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass414.09508215
Monoisotopic Mass414.09508215
Topological Polar Surface Area162 Ų
Heavy Atom Count30
Formal Charge0
Complexity738
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

Alternative Products

CatalogName
FD22607-01Doxorubicinone
HY-121309RDoxorubicinone (Standard)
HY-121309S-01Doxorubicinone-d3
AR-D01298-01Doxorubicinone Valerate
443466Bromo Didehydro Doxorubicinone
163965Doxorubicinone-d3 discontinued
MBS6049057-01Doxorubicinone (Adriamycinone, Doxorubicin aglycone)

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