Valrubicin

CAT: 0931-T7604-03Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No

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CAT#:0931-T7604-03Size:1 mL - 10 mM (in DMSO)

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

56124-62-0

Target

PKC, Antibiotic

Related Pathways

Chromatin/Epigenetic, Microbiology/Virology, Cytoskeletal Signaling

Purity

0.9863

Bioactivity

Valrubicin (AD-32) (AD 32) inhibits TPA- and PDBu-induced PKC activation (IC50s: 0.85 and 1.25 μM) and has antitumor and anti-inflammatory activity.

Smiles

CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1

Molecular Formula

C34H36F3NO13

Molecular Weight

723.64

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Valrubicin

Valrubicin is a trifluoroacetamide and an anthracycline.

CAS Number	56124-62-0
PubChem CID	454216
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 Formula	C34H36F3NO13
Molecular Weight	723.6
XLogP	4
Topological Polar Surface Area	215
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	11
Heavy Atom Count	51
Formal Charge	0
Complexity	1350

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

CAS: 56124-62-0

CID: 454216

Formula: C34H36F3NO13

MW: 723.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	723.6
XLogP3	4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	11
Exact Mass	723.21387469
Monoisotopic Mass	723.21387469
Topological Polar Surface Area	215 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	1350
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
bs-6808C-01	Valrubicin

Valrubicin

Chemical Information

Alternative Products

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