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Fagopyrine

CAT: 0013-GTR19236315-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19236315-01Size:50 mg
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Description
Fagopyrine is a natural product that acts as a DNA topoisomerase I inhibitor and a photosensitizing agent. It is utilized in cancer research for its dual mechanism, enabling studies in both in vitro cell culture models and in vivo experimental systems to investigate photodynamic therapy and chemotherapy approaches.
CAS Number
72393-03-4
Field of Research
Molecular Biology
Smiles
O=C1C2=C (O) C=C (C=3C2=C4C=5C1=C (O) C (=C (O) C5C=6C (O) =C (C (O) =C7C (=O) C8=C (O) C=C (C3C8=C4C76) C) C9NCCCC9) C%10NCCCC%10) C
Molecular Formula
C40H34N2O8
Molecular Weight
670.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Fagopyrine
CAS Number72393-03-4
PubChem CID5488537
IUPAC Name5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-di(piperidin-2-yl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione
Molecular FormulaC40H34N2O8
Molecular Weight670.7
XLogP7.4
Topological Polar Surface Area180
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Heavy Atom Count50
Formal Charge0
Complexity1290
SMILES
CC1=CC(=C2C3=C4C5=C6C(=C13)C(=CC(=C6C(=O)C7=C(C(=C(C(=C57)C8=C4C(=C(C(=C8O)C9CCCCN9)O)C2=O)O)C1CCCCN1)O)O)C)O
InChI
InChI=1S/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3
InChIKey
ROFJUMITFMRBRF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Fagopyrine
CAS: 72393-03-4
CID: 5488537
Formula: C40H34N2O8
MW: 670.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight670.7
XLogP37.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Exact Mass670.23151605
Monoisotopic Mass670.23151605
Topological Polar Surface Area180 Ų
Heavy Atom Count50
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-162587Fagopyrine

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