sodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate

C27H34FNaO4 — CID 45272563

IUPACsodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate
SMILESCCC(CC)(c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1)c1ccccc1F.[Na+]
InChIInChI=1S/C27H35FO4.Na/c1-5-27(6-2,24-9-7-8-10-25(24)28)20-13-11-19(23(15-20)18(3)4)12-14-21(29)16-22(30)17-26(31)32;/h7-15,18,21-22,29-30H,5-6,16-17H2,1-4H3,(H,31,32);/q;+1/p-1/b14-12+;/t21-,22-;/m1./s1
InChIKeyAGUQTDIYMVFWRE-DYFYCQPQSA-M
MW464.55 g/mol
LogP1.32
Rot. Bonds11

About sodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate

sodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 45272563) has the molecular formula C27H34FNaO4 and a molecular weight of 464.55 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate
PubChem CID45272563
Molecular FormulaC27H34FNaO4
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Namesodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate
SMILESCCC(CC)(c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1)c1ccccc1F.[Na+]
InChIInChI=1S/C27H35FO4.Na/c1-5-27(6-2,24-9-7-8-10-25(24)28)20-13-11-19(23(15-20)18(3)4)12-14-21(29)16-22(30)17-26(31)32;/h7-15,18,21-22,29-30H,5-6,16-17H2,1-4H3,(H,31,32);/q;+1/p-1/b14-12+;/t21-,22-;/m1./s1
InChIKeyAGUQTDIYMVFWRE-DYFYCQPQSA-M
XLogP1.32
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate (CID 45272563) is sodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate is CCC(CC)(c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1)c1ccccc1F.[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is AGUQTDIYMVFWRE-DYFYCQPQSA-M. The full InChI is InChI=1S/C27H35FO4.Na/c1-5-27(6-2,24-9-7-8-10-25(24)28)20-13-11-19(23(15-20)18(3)4)12-14-21(29)16-22(30)17-26(31)32;/h7-15,18,21-22,29-30H,5-6,16-17H2,1-4H3,(H,31,32);/q;+1/p-1/b14-12+;/t21-,22-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 464.55 g/mol, XLogP of 1.32, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 45272563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).