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

C25H31FNNaO4 — CID 73345273

IUPACsodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C25H32FNO4.Na/c1-15(2)24-20(11-10-18(28)12-19(29)13-23(30)31)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16;/h6-11,14-15,18-19,28-29H,12-13H2,1-5H3,(H,30,31);/q;+1/p-1/b11-10+;/t18-,19-;/m1./s1
InChIKeyUXSWIBHKASKNFS-QKPRLWPNSA-M
MW451.51 g/mol
LogP0.58
Rot. Bonds8

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

sodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 73345273) has the molecular formula C25H31FNNaO4 and a molecular weight of 451.51 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
PubChem CID73345273
Molecular FormulaC25H31FNNaO4
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Namesodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C25H32FNO4.Na/c1-15(2)24-20(11-10-18(28)12-19(29)13-23(30)31)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16;/h6-11,14-15,18-19,28-29H,12-13H2,1-5H3,(H,30,31);/q;+1/p-1/b11-10+;/t18-,19-;/m1./s1
InChIKeyUXSWIBHKASKNFS-QKPRLWPNSA-M
XLogP0.58
TPSA93.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 50.58
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-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate (CID 73345273) is sodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nc(C(C)(C)C)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-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is UXSWIBHKASKNFS-QKPRLWPNSA-M. The full InChI is InChI=1S/C25H32FNO4.Na/c1-15(2)24-20(11-10-18(28)12-19(29)13-23(30)31)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16;/h6-11,14-15,18-19,28-29H,12-13H2,1-5H3,(H,30,31);/q;+1/p-1/b11-10+;/t18-,19-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 451.51 g/mol, XLogP of 0.58, 8 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-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 73345273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).