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Home > Fluorides > 124863-87-2
124863-87-2 | 6-Heptenoic acid, 7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-, methyl ester, (3R,5S,6E)-rel-
CAS No: 124863-87-2 Catalog No: AG000MTR MDL No:
Product Description
Catalog Number:
AG000MTR
Chemical Name:
6-Heptenoic acid, 7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-, methyl ester, (3R,5S,6E)-rel-
CAS Number:
124863-87-2
Molecular Formula:
C26H34FNO5
Molecular Weight:
459.5503
IUPAC Name:
methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate
InChI:
InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(30)12-20(31)13-23(32)33-5)24(17-6-8-18(27)9-7-17)22(14-29)26(28-25)16(3)4/h6-11,15-16,19-20,29-31H,12-14H2,1-5H3/b11-10+/t19-,20-/m1/s1
InChI Key:
QISVKQXLGLNOTM-ANMDKAQQSA-N
SMILES:
COC(=O)C[C@@H](C[C@@H](/C=C/c1c(nc(c(c1c1ccc(cc1)F)CO)C(C)C)C(C)C)O)O
Properties
Complexity:
620
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
459.242g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
459.558g/mol
Monoisotopic Mass:
459.242g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
99.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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