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Valrubicin (Standard)

CAT: 0804-HY-13772RSize: 1 EachDry Ice: NoHazardous: No
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Description
Valrubicin (Standard) is the analytical standard of Valrubicin. This product is intended for research and analytical applications. Valrubicin is a chemotherapy agent, inhibits TPA-and PDBu-induced PKC activation with IC50s of 0.85 and 1.25 μM, respectively, and has antitumor and antiinflammatory activity.
CAS Number
56124-62-0
Product Name Alternative
AD-32 (Standard)
UNSPSC
12352005
Target
Antibiotic; PKC; Reference Standards
Type
Reference Standards
Related Pathways
Anti-infection; Epigenetics; Others; TGF-beta/Smad
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/valrubicin-standard.html
Smiles
CCCCC(OCC([C@]1(O)CC2=C(C(O)=C3C(C4=C(C(C3=C2O)=O)C=CC=C4OC)=O)[C@@H](O[C@H]5C[C@H](NC(C(F)(F)F)=O)[C@H](O)[C@H](C)O5)C1)=O)=O
Molecular Formula
C34H36F3NO13
Molecular Weight
723.64
References & Citations
[1]Chuang LF, et al. Activation of human leukemia protein kinase C by tumor promoters and its inhibition by N-trifluoroacetyladriamycin-14-valerate (AD 32) . Biochem Pharmacol. 1992 Feb 18;43 (4) :865-72.|[2]Wani MK, et al. Rationale for intralesional valrubicin in chemoradiation of squamous cell carcinoma of the head and neck. Laryngoscope. 2000 Dec;110 (12) :2026-32.|[3]Hauge E, et al. Topical valrubicin application reduces skin inflammation in murine models. Br J Dermatol. 2012 Aug;167 (2) :288-95.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Valrubicin

Valrubicin is a trifluoroacetamide and an anthracycline.

CAS Number56124-62-0
PubChem CID454216
IUPAC Name[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate
Molecular FormulaC34H36F3NO13
Molecular Weight723.6
XLogP4
Topological Polar Surface Area215
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Heavy Atom Count51
Formal Charge0
Complexity1350
SMILES
CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)NC(=O)C(F)(F)F)O
InChI
InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1
InChIKey
ZOCKGBMQLCSHFP-KQRAQHLDSA-N
Chemical Structure
2D Structure
2D structure of Valrubicin
CAS: 56124-62-0
CID: 454216
Formula: C34H36F3NO13
MW: 723.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight723.6
XLogP34
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Exact Mass723.21387469
Monoisotopic Mass723.21387469
Topological Polar Surface Area215 Ų
Heavy Atom Count51
Formal Charge0
Complexity1350
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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