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

C27H27FNNaO4 — CID 23662198

IUPACsodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C27H28FNO4.Na/c1-17(2)27-23(13-12-21(30)14-22(31)15-26(32)33)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19;/h3-13,16-17,21-22,30-31H,14-15H2,1-2H3,(H,32,33);/q;+1/p-1/b13-12+;/t21-,22-;/m1./s1
InChIKeyHKKJZCXEWPOQOG-AJOFXCDPSA-M
MW471.50 g/mol
LogP0.95
Rot. Bonds9

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

sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 23662198) has the molecular formula C27H27FNNaO4 and a molecular weight of 471.50 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
PubChem CID23662198
Molecular FormulaC27H27FNNaO4
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC Namesodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C27H28FNO4.Na/c1-17(2)27-23(13-12-21(30)14-22(31)15-26(32)33)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19;/h3-13,16-17,21-22,30-31H,14-15H2,1-2H3,(H,32,33);/q;+1/p-1/b13-12+;/t21-,22-;/m1./s1
InChIKeyHKKJZCXEWPOQOG-AJOFXCDPSA-M
XLogP0.95
TPSA93.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate (CID 23662198) is sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is HKKJZCXEWPOQOG-AJOFXCDPSA-M. The full InChI is InChI=1S/C27H28FNO4.Na/c1-17(2)27-23(13-12-21(30)14-22(31)15-26(32)33)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19;/h3-13,16-17,21-22,30-31H,14-15H2,1-2H3,(H,32,33);/q;+1/p-1/b13-12+;/t21-,22-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 471.50 g/mol, XLogP of 0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23662198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).