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14-O-Acetyldaunomycinone

CAT: 0572-TRC-A172170-0.5MGSize: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A172170-0.5MGSize:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
29984-41-6
Synonyms
14-O-Acetyladriamycinone; (8S,10S)-8-[2-(Acetyloxy)acetyl]-7,8,9,10-tetrahydro-6,8,10,11-tetrahydroxy-1-methoxy-5,12-naphthacenedione; (8S,cis)-8-[2-(Acetyloxy)acetyl]-7,8,9,10-tetrahydro-6,8,10,11-tetrahydroxy-1-methoxy-5,12-naphthacenedione;
Hazard Statement
No Data Available
Smiles
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O)c4c(O)c3C(=O)c12)C(=O)COC(=O)C
Molecular Formula
C23H20O10
Molecular Weight
456.4
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

AG-650/41069241
CAS Number29984-41-6
PubChem CID11166981
IUPAC Name[2-oxo-2-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] acetate
Molecular FormulaC23H20O10
Molecular Weight456.4
XLogP1.7
Topological Polar Surface Area168
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity841
SMILES
CC(=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)O
InChI
InChI=1S/C23H20O10/c1-9(24)33-8-14(26)23(31)6-11-15(12(25)7-23)21(29)18-17(20(11)28)19(27)10-4-3-5-13(32-2)16(10)22(18)30/h3-5,12,25,28-29,31H,6-8H2,1-2H3/t12-,23-/m0/s1
InChIKey
HKNGLRVIYRYQHU-MYODQAERSA-N
Chemical Structure
2D Structure
2D structure of AG-650/41069241
CAS: 29984-41-6
CID: 11166981
Formula: C23H20O10
MW: 456.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.4
XLogP31.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass456.10564683
Monoisotopic Mass456.10564683
Topological Polar Surface Area168 Ų
Heavy Atom Count33
Formal Charge0
Complexity841
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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