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2-Hydroxyaclacinomycin A

CAT: 0931-TN10370-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10370-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
79127-36-9
Target
DNA/RNA Synthesis, Antibacterial, Antibiotic
Related Pathways
Cell Cycle/Checkpoint, Microbiology/Virology, DNA Damage/DNA Repair
Bioactivity
2-Hydroxyaclacinomycin A is an anthracycline antibiotic that demonstrates inhibitory activity against leukemia L-1210 cells, with IC50 values for RNA and DNA synthesis of 0.10 μg/mL and 0.95 μg/mL, respectively.
Smiles
O=C1C=2C=C(O)C=C(O)C2C(=O)C=3C(O)=C4C(=CC13)C(C(=O)OC)C(O)(CC)CC4OC5OC(C)C(OC6OC(C)C(OC7OC(C(=O)CC7)C)C(O)C6)C(N(C)C)C5
Molecular Formula
C42H53NO16
Molecular Weight
827.867
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,9-tetrahydroxy-6,11-dioxo-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1alpha,2beta,4beta))-
CAS Number79127-36-9
PubChem CID160078
IUPAC Namemethyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Molecular FormulaC42H53NO16
Molecular Weight827.9
XLogP3.4
Topological Polar Surface Area237
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count10
Heavy Atom Count59
Formal Charge0
Complexity1560
SMILES
CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O
InChI
InChI=1S/C42H53NO16/c1-8-42(52)16-28(33-21(35(42)41(51)53-7)13-23-34(38(33)50)37(49)32-22(36(23)48)11-20(44)12-26(32)46)57-30-14-24(43(5)6)39(18(3)55-30)59-31-15-27(47)40(19(4)56-31)58-29-10-9-25(45)17(2)54-29/h11-13,17-19,24,27-31,35,39-40,44,46-47,50,52H,8-10,14-16H2,1-7H3
InChIKey
OPLSIDPSRWNQIH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,9-tetrahydroxy-6,11-dioxo-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1alpha,2beta,4beta))-
CAS: 79127-36-9
CID: 160078
Formula: C42H53NO16
MW: 827.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight827.9
XLogP33.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count10
Exact Mass827.33643460
Monoisotopic Mass827.33643460
Topological Polar Surface Area237 Ų
Heavy Atom Count59
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count13
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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