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ε-Rhodomycinone

CAT: 0013-GTR19240687-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19240687-02Size:50 mg
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Description
ε-Rhodomycinone is a bacterial metabolite from Streptomyces griseoruber that acts as a key biosynthetic precursor for anthracycline antibiotics, including Rhodomycin D, Daunorubicin, and Doxorubicin. It is used in research to study the biosynthesis and enzymatic transformation of these clinically important chemotherapeutic agents in vitro.
CAS Number
21288-60-8
Field of Research
Infectious Disease & Virology
Smiles
C (OC) (=O) [C@@H]1C2=C (C (O) =C3C (=C2O) C (=O) C=4C (C3=O) =C (O) C=CC4) [C@@H] (O) C[C@@]1 (CC) O
Molecular Formula
C22H20O9
Molecular Weight
428.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methyl (1R,2R,4S)-2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7,12-pentahydroxy-6,11-dioxo-1-naphthacenecarboxylate

Epsilon-rhodomycinone is a carboxylic ester that is the methyl ester of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It is a methyl ester, a polyphenol, a carbopolycyclic compound, a tetracenomycin and a member of tetracenequinones.

CAS Number21288-60-8
PubChem CID99207
IUPAC Namemethyl (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Molecular FormulaC22H20O9
Molecular Weight428.4
XLogP2.7
Topological Polar Surface Area162
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity768
SMILES
CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O)O
InChI
InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1
InChIKey
PYFOXRACBORDCT-GOSXWKPOSA-N
Chemical Structure
2D Structure
2D structure of Methyl (1R,2R,4S)-2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7,12-pentahydroxy-6,11-dioxo-1-naphthacenecarboxylate
CAS: 21288-60-8
CID: 99207
Formula: C22H20O9
MW: 428.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.4
XLogP32.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass428.11073221
Monoisotopic Mass428.11073221
Topological Polar Surface Area162 Ų
Heavy Atom Count31
Formal Charge0
Complexity768
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-168779-01ε-Rhodomycinone

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