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Gnidimacrin

CAT: 0013-GTR19210927-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210927-02Size:50 mg
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Description
Gnidimacrin is a potent small molecule that activates latent HIV-1 replication and selectively eliminates persistently infected cells while also inhibiting R5-tropic HIV-1 infection of PBMCs at picomolar concentrations. This dual "shock and kill" and entry inhibition profile makes it a candidate for research into HIV-1 latency reversal and eradication strategies.
CAS Number
60796-70-5
Smiles
C (OC (=O) C1=CC=CC=C1) [C@H]2[C@@]34[C@]5 ([C@]6 ([C@] (CO) (O6) [C@@H] (O) [C@@]7 (O) [C@]3 ([C@] ([C@H] (C) [C@@H]7OC (=O) C8=CC=CC=C8) ([C@H] (C) CCCCCC[C@@H] (O) [C@@]9 (O4) O[C@]5 ([C@] (C (C) =C) (C2) O9) [H]) [H]) [H]) [H]) [H]
Molecular Formula
C44H54O12
Molecular Weight
774.89
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Gnidimacrin

Gnidimacrin has been reported in Stellera chamaejasme and Pimelea ligustrina with data available.

CAS Number60796-70-5
PubChem CID44575159
IUPAC Name[(1R,2S,4S,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate
Molecular FormulaC44H54O12
Molecular Weight774.9
XLogP6
Topological Polar Surface Area174
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count56
Formal Charge0
Complexity1540
SMILES
C[C@@H]1CCCCCC[C@H](C23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@]4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O
InChI
InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(46)20-14-6-5-9-15-25(3)31-26(4)34(52-38(48)28-18-12-8-13-19-28)42(50,33(31)43)39(49)41(23-45)36(32)53-41/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30-,31+,32-,33-,34+,35-,36+,39-,40+,41+,42-,43-,44?/m1/s1
InChIKey
SSXCVTWCXHGTLK-HPSSUOODSA-N
Chemical Structure
2D Structure
2D structure of Gnidimacrin
CAS: 60796-70-5
CID: 44575159
Formula: C44H54O12
MW: 774.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight774.9
XLogP36
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass774.36152715
Monoisotopic Mass774.36152715
Topological Polar Surface Area174 Ų
Heavy Atom Count56
Formal Charge0
Complexity1540
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
AR-G02719-01Gnidimacrin

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