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15-epi-Travoprost

CAT: 1596-AR-P19413-01Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-P19413-01Size:150
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CAS Number
1420791-14-5
Synonyms
(5Z) -7-[ (1R,2R,3R,5S) -3,5-Dihydroxy-2-[ (1E,3S) -3-hydroxy-4-[3- (trifluoromethyl) phenoxy]-1-buten-1-yl]cyclopentyl]-5-heptenoic Acid 1-Methylethyl Ester
Molecular Formula
C26H35F3O6
Molecular Weight
500.55
API Name
Travoprost

Chemical Information

15-Epi travoprost
CAS Number1420791-14-5
PubChem CID35023509
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
Molecular FormulaC26H35F3O6
Molecular Weight500.5
XLogP4.1
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count35
Formal Charge0
Complexity693
SMILES
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@@H](COC2=CC=CC(=C2)C(F)(F)F)O)O)O
InChI
InChI=1S/C26H35F3O6/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/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21+,22+,23-,24+/m0/s1
InChIKey
MKPLKVHSHYCHOC-AURHPGDUSA-N
Chemical Structure
2D Structure
2D structure of 15-Epi travoprost
CAS: 1420791-14-5
CID: 35023509
Formula: C26H35F3O6
MW: 500.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.5
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass500.23857332
Monoisotopic Mass500.23857332
Topological Polar Surface Area96.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity693
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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