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16-Keto Aspergillimide

CAT: 0931-T38235Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T38235Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
199784-50-4
Target
Others, Parasite
Related Pathways
Microbiology/Virology, Others
Bioactivity
16-Keto Aspergillimide (SB202327) is a novel anthelmintic compound derived from the Aspergillus strain [IMI 337664].
Smiles
[H][C@@]12C[C@]34[C@@H](C)CC(=O)N3C[C@@]1(C[C@]1(CC(=O)N(C)C1=O)C2(C)C)N(C)C4=O |TLB:21:1:9.10:24.26|
Molecular Formula
C20H27N3O4
Molecular Weight
373.453
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

16-Keto-Aspergillimide

isolated from Aspergillus; structure in first source

CAS Number199784-50-4
PubChem CID154735169
IUPAC Name(1S,6S,9S,11S)-1',6,10,10,13-pentamethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrrolidine]-2',4,5',14-tetrone
Molecular FormulaC20H27N3O4
Molecular Weight373.4
XLogP-0.2
Topological Polar Surface Area78
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count27
Formal Charge0
Complexity837
SMILES
C[C@H]1CC(=O)N2C13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)C)CC(=O)N(C5=O)C)N(C3=O)C
InChI
InChI=1S/C20H27N3O4/c1-11-6-13(24)23-10-19-9-18(8-14(25)21(4)15(18)26)17(2,3)12(19)7-20(11,23)16(27)22(19)5/h11-12H,6-10H2,1-5H3/t11-,12-,18-,19+,20?/m0/s1
InChIKey
YAYKUKWEFJDSJG-SMEOYISOSA-N
Chemical Structure
2D Structure
2D structure of 16-Keto-Aspergillimide
CAS: 199784-50-4
CID: 154735169
Formula: C20H27N3O4
MW: 373.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight373.4
XLogP3-0.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass373.20015635
Monoisotopic Mass373.20015635
Topological Polar Surface Area78 Ų
Heavy Atom Count27
Formal Charge0
Complexity837
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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