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Thalidasine

CAT: 0931-TN9106-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN9106-01Size:10 mg
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CAS Number
16623-56-6
Target
Parasite
Related Pathways
Microbiology/Virology
Bioactivity
Thalidasine (compound 3) is a dibenzyl tetrahydroisoquinoline alkaloid. It exhibits activity against the proliferation of human colon adenocarcinoma cells and also shows antileishmanial properties, making it valuable for research in Leishmania infections.
Smiles
O(C)C1=C2C=3[C@](CC=4C=C(C(OC)=CC4)OC=5C=CC(C[C@]6(C7=C(C(O2)=C(OC)C(OC)=C7)CCN6C)[H])=CC5)(N(C)CCC3C=C1OC)[H]
Molecular Formula
C39H44N2O7
Molecular Weight
652.776
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Thalidasine

Thalidasine is a bisbenzylisoquinoline alkaloid and a member of isoquinolines.

CAS Number16623-56-6
PubChem CID159795
IUPAC Name(3S,22S)-10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene
Molecular FormulaC39H44N2O7
Molecular Weight652.8
XLogP6.4
Topological Polar Surface Area71.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count48
Formal Charge0
Complexity1030
SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
InChI
InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1
InChIKey
SVQMVSCWYACSCP-KYJUHHDHSA-N
Chemical Structure
2D Structure
2D structure of Thalidasine
CAS: 16623-56-6
CID: 159795
Formula: C39H44N2O7
MW: 652.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight652.8
XLogP36.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass652.31485175
Monoisotopic Mass652.31485175
Topological Polar Surface Area71.1 Ų
Heavy Atom Count48
Formal Charge0
Complexity1030
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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