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Puberuline

CAT: 0931-T34190-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T34190-02Size:25 mg
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CAS Number
144606-96-2
Target
Others
Related Pathways
Others
Bioactivity
Puberuline is a diketopiperazine alkaloid isolated from Penicillium piscarium.
Smiles
CC(=O)N1C2N3C(CC2(c2ccccc12)C(C)(C)C=C)C(=O)NC(Cc1ccccc1)C3=O
Molecular Formula
C27H29N3O3
Molecular Weight
443.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Fructigenine A

rugulosuvine has been reported in Agathosma martiana and Penicillium aurantiogriseum with data available.

CAS Number144606-96-2
PubChem CID3083399
IUPAC Name(1R,4S,7S,9R)-16-acetyl-4-benzyl-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Molecular FormulaC27H29N3O3
Molecular Weight443.5
XLogP4.1
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity848
SMILES
CC(=O)N1[C@@H]2[C@@](C[C@@H]3N2C(=O)[C@@H](NC3=O)CC4=CC=CC=C4)(C5=CC=CC=C51)C(C)(C)C=C
InChI
InChI=1S/C27H29N3O3/c1-5-26(3,4)27-16-22-23(32)28-20(15-18-11-7-6-8-12-18)24(33)30(22)25(27)29(17(2)31)21-14-10-9-13-19(21)27/h5-14,20,22,25H,1,15-16H2,2-4H3,(H,28,32)/t20-,22-,25-,27+/m0/s1
InChIKey
UHFSGFDEMVYYRX-YSDDDFLKSA-N
Chemical Structure
2D Structure
2D structure of Fructigenine A
CAS: 144606-96-2
CID: 3083399
Formula: C27H29N3O3
MW: 443.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass443.22089180
Monoisotopic Mass443.22089180
Topological Polar Surface Area69.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity848
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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CatalogName
GTR19193012-01Puberuline

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