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4'-epi-Daunorubicin

CAT: 0804-HY-W741264-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0804-HY-W741264-01Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
4'-epi-Daunorubicin is the semisynthesis precursor of Epirubicin which is a useful antitumor agent[1].
CAS Number
57918-24-8
UNSPSC
12352005
Hazard Statement
H302-H312-H332-H340-H350-H360
Target
DNA/RNA Synthesis
Related Pathways
Cell Cycle/DNA Damage
Field of Research
Cancer
Smiles
OC1=C(C(C2=CC=CC(OC)=C2C3=O)=O)C3=C(O)C4=C1C[C@](C(C)=O)(O)C[C@@H]4O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)N
Molecular Formula
C27H29NO10
Molecular Weight
527.52
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]F Arcamone, et al. Synthesis and antitumor properties of new glycosides of daunomycinone and adriamycinone. J Med Chem. 1975 Jul;18 (7) :703-7.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

4'-Epi-daunorubicin
CAS Number57918-24-8
PubChem CID151540
IUPAC Name(7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Molecular FormulaC27H29NO10
Molecular Weight527.5
XLogP1.8
Topological Polar Surface Area186
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity960
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)C)O)N)O
InChI
InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22-,27-/m0/s1
InChIKey
STQGQHZAVUOBTE-RPDDNNBZSA-N
Chemical Structure
2D Structure
2D structure of 4'-Epi-daunorubicin
CAS: 57918-24-8
CID: 151540
Formula: C27H29NO10
MW: 527.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.5
XLogP31.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass527.17914612
Monoisotopic Mass527.17914612
Topological Polar Surface Area186 Ų
Heavy Atom Count38
Formal Charge0
Complexity960
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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