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KMN-80

CAT: 0013-GTR19190620-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19190620-02Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
KMN-80
CAS Number
1628759-75-0
Field of Research
Immunology & Inflammation, Pharmacology & Drug Discovery
Smiles
C (CCCCCC (O) =O) N1[C@@H] (/C=C/[C@H] ([C@H] (CC#CCC) C) O) CCC1=O
Molecular Formula
C21H33NO4
Molecular Weight
363.49
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CAS Number1628759-75-0
PubChem CID72706947
IUPAC Name7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
Molecular FormulaC21H33NO4
Molecular Weight363.5
XLogP2.9
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Heavy Atom Count26
Formal Charge0
Complexity543
SMILES
CCC#CC[C@H](C)[C@@H](/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O)O
InChI
InChI=1S/C21H33NO4/c1-3-4-7-10-17(2)19(23)14-12-18-13-15-20(24)22(18)16-9-6-5-8-11-21(25)26/h12,14,17-19,23H,3,5-6,8-11,13,15-16H2,1-2H3,(H,25,26)/b14-12+/t17-,18-,19+/m0/s1
InChIKey
CBIUADIJQPJQEZ-VIDOSBHOSA-N
Chemical Structure
2D Structure
2D structure of 7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CAS: 1628759-75-0
CID: 72706947
Formula: C21H33NO4
MW: 363.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight363.5
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Exact Mass363.24095853
Monoisotopic Mass363.24095853
Topological Polar Surface Area77.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity543
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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