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136790-77-7 | Prost-5-en-1-oic acid, 16,16-difluoro-9,15-dihydroxy-11-[(tetrahydro-2H-pyran-2-yl)oxy]-, phenylmethyl ester, (5Z,9α,11α)-
CAS No: 136790-77-7 Catalog No: AG0012D7 MDL No:
Product Description
Catalog Number:
AG0012D7
Chemical Name:
Prost-5-en-1-oic acid, 16,16-difluoro-9,15-dihydroxy-11-[(tetrahydro-2H-pyran-2-yl)oxy]-, phenylmethyl ester, (5Z,9α,11α)-
CAS Number:
136790-77-7
Molecular Formula:
C32H48F2O6
Molecular Weight:
566.7167
IUPAC Name:
benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
InChI:
InChI=1S/C32H48F2O6/c1-2-3-20-32(33,34)29(36)19-18-26-25(27(35)22-28(26)40-31-17-11-12-21-38-31)15-9-4-5-10-16-30(37)39-23-24-13-7-6-8-14-24/h4,6-9,13-14,25-29,31,35-36H,2-3,5,10-12,15-23H2,1H3/b9-4-/t25-,26-,27+,28-,29?,31?/m1/s1
InChI Key:
CFCWLYLWLHLRAJ-FEILPOESSA-N
SMILES:
CCCCC(C(CC[C@H]1[C@H](OC2CCCCO2)C[C@@H]([C@@H]1C/C=C\CCCC(=O)OCc1ccccc1)O)O)(F)F
Properties
Complexity:
741
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
1
Exact Mass:
566.342g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
566.727g/mol
Monoisotopic Mass:
566.342g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
85.2A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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