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Latanoprost Enol Impurity

CAT: 1596-AR-L05968-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-L05968-01Size:10 Units
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CAS Number
41639-73-0

Chemical Information

(1S,5R,6R,7R)-6-[(3S)-3-hydroxy-5-phenyl-1-pentenyl]-7-[(4-phenylbenzoyl)oxy]-2-oxabicyclo[3.3.0]octane-3-one
CAS Number41639-73-0
PubChem CID10322987
IUPAC Name[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
Molecular FormulaC31H30O5
Molecular Weight482.6
XLogP5.7
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity757
SMILES
C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)/C=C/[C@H](CCC5=CC=CC=C5)O
InChI
InChI=1S/C31H30O5/c32-25(16-11-21-7-3-1-4-8-21)17-18-26-27-19-30(33)35-29(27)20-28(26)36-31(34)24-14-12-23(13-15-24)22-9-5-2-6-10-22/h1-10,12-15,17-18,25-29,32H,11,16,19-20H2/b18-17+/t25-,26+,27+,28+,29-/m0/s1
InChIKey
ONMMRZIJKPIGTG-UAFSWDGMSA-N
Chemical Structure
2D Structure
2D structure of (1S,5R,6R,7R)-6-[(3S)-3-hydroxy-5-phenyl-1-pentenyl]-7-[(4-phenylbenzoyl)oxy]-2-oxabicyclo[3.3.0]octane-3-one
CAS: 41639-73-0
CID: 10322987
Formula: C31H30O5
MW: 482.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.6
XLogP35.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass482.20932405
Monoisotopic Mass482.20932405
Topological Polar Surface Area72.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity757
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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