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11-deoxy Prostaglandin E2

CAT: 0024-sc-204962ASize: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-204962ASize:5 mg
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CAS Number
35536-53-9

Chemical Information

11-Deoxy-PGE2

11-Deoxy-PGE2 is a prostanoid.

CAS Number35536-53-9
PubChem CID5283062
IUPAC Name(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
Molecular FormulaC20H32O4
Molecular Weight336.5
XLogP3.8
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Heavy Atom Count24
Formal Charge0
Complexity439
SMILES
CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-18,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
InChIKey
CTHZICXYLKQMKI-FOSBLDSVSA-N
Chemical Structure
2D Structure
2D structure of 11-Deoxy-PGE2
CAS: 35536-53-9
CID: 5283062
Formula: C20H32O4
MW: 336.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight336.5
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass336.23005950
Monoisotopic Mass336.23005950
Topological Polar Surface Area74.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity439
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes