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8 (S) -HEPE

CAT: 0024-sc-205181ASize: 50 µgDry Ice: NoHazardous: No
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CAT#:0024-sc-205181ASize:50 µg
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CAS Number
118492-81-2

Chemical Information

8S-Hepe
CAS Number118492-81-2
PubChem CID5283186
IUPAC Name(5Z,8S,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoic acid
Molecular FormulaC20H30O3
Molecular Weight318.4
XLogP4.5
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count13
Heavy Atom Count23
Formal Charge0
Complexity428
SMILES
CC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1
InChIKey
WLOUCHKFBGGNEB-CHGUASJCSA-N
Chemical Structure
2D Structure
2D structure of 8S-Hepe
CAS: 118492-81-2
CID: 5283186
Formula: C20H30O3
MW: 318.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.4
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count13
Exact Mass318.21949481
Monoisotopic Mass318.21949481
Topological Polar Surface Area57.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity428
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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