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9-Keto Travoprost

CAT: 0572-TRC-K315195-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-K315195-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1219032-18-4
Hazard Statement
No Data Available
Smiles
O=C1[C@H](C/C=C\CCCC(OC(C)C)=O)[C@@H](/C=C/[C@@H](O)COC2=CC=CC(C(F)(F)F)=C2)[C@H](O)C1
Molecular Formula
C26H33F3O6
Molecular Weight
498.53

Chemical Information

9-Keto Travoprost
CAS Number1219032-18-4
PubChem CID45139170
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
Molecular FormulaC26H33F3O6
Molecular Weight498.5
XLogP3.8
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count35
Formal Charge0
Complexity733
SMILES
CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@H]([C@@H](CC1=O)O)/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O
InChI
InChI=1S/C26H33F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-22,24,30,32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,24-/m1/s1
InChIKey
OKXNVRDMSRTJEN-FFKVAXMCSA-N
Chemical Structure
2D Structure
2D structure of 9-Keto Travoprost
CAS: 1219032-18-4
CID: 45139170
Formula: C26H33F3O6
MW: 498.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.5
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass498.22292325
Monoisotopic Mass498.22292325
Topological Polar Surface Area93.1 Ų
Heavy Atom Count35
Formal Charge0
Complexity733
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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