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Colletotrichalactones A

CAT: 0013-GTR19187276-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187276-02Size:50 mg
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Description
Colletotrichalactones A is a cytotoxic polyketide natural product. It demonstrates moderate-to-potent activity against human breast adenocarcinoma (MCF-7) cells in vitro, with a reported IC50 of 35.06 μM, making it a candidate for anticancer research.
CAS Number
2751633-79-9
Field of Research
Metabolism Research
Smiles
C (=C/C=C/C=O) \C1=C2[C@@]3 (/C (/C (=O) C=C[C@@]3 (O1) [H]) =C\C[C@H] (O) C[C@H] (C) OC2=O) [H]
Molecular Formula
C20H20O6
Molecular Weight
356.37
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2E,4E)-5-[(1E,4S,6S,12S,16S)-4-hydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]penta-2,4-dienal
CAS Number2751633-79-9
PubChem CID171360663
IUPAC Name(2E,4E)-5-[(1E,4S,6S,12S,16S)-4-hydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]penta-2,4-dienal
Molecular FormulaC20H20O6
Molecular Weight356.4
XLogP1.4
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity767
SMILES
C[C@H]1C[C@H](C/C=C/2\[C@@H]3[C@H](C=CC2=O)OC(=C3C(=O)O1)/C=C/C=C/C=O)O
InChI
InChI=1S/C20H20O6/c1-12-11-13(22)6-7-14-15(23)8-9-17-18(14)19(20(24)25-12)16(26-17)5-3-2-4-10-21/h2-5,7-10,12-13,17-18,22H,6,11H2,1H3/b4-2+,5-3+,14-7-/t12-,13-,17-,18+/m0/s1
InChIKey
ILXLDUHEYVHPRY-PYXFSZJKSA-N
Chemical Structure
2D Structure
2D structure of (2E,4E)-5-[(1E,4S,6S,12S,16S)-4-hydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]penta-2,4-dienal
CAS: 2751633-79-9
CID: 171360663
Formula: C20H20O6
MW: 356.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.4
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass356.12598835
Monoisotopic Mass356.12598835
Topological Polar Surface Area89.9 Ų
Heavy Atom Count26
Formal Charge0
Complexity767
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T61280-01Colletotrichalactones A

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