sodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate

C26H33FNNaO4 — CID 73347269

IUPACsodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C1CCCCC1.[Na+]
InChIInChI=1S/C26H34FNO4.Na/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20;/h8-13,16-17,20-22,29-30H,3-7,14-15H2,1-2H3,(H,31,32);/q;+1/p-1/b13-12+;/t21-,22+;/m0./s1
InChIKeyMEBHTQYJINYGAN-XECPIYGWSA-M
MW465.54 g/mol
LogP1.19
Rot. Bonds9

About sodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate

sodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 73347269) has the molecular formula C26H33FNNaO4 and a molecular weight of 465.54 g/mol. Its IUPAC name is sodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID73347269
Molecular FormulaC26H33FNNaO4
Molecular Weight465.54 g/mol
Exact Mass465.23
IUPAC Namesodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C1CCCCC1.[Na+]
InChIInChI=1S/C26H34FNO4.Na/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20;/h8-13,16-17,20-22,29-30H,3-7,14-15H2,1-2H3,(H,31,32);/q;+1/p-1/b13-12+;/t21-,22+;/m0./s1
InChIKeyMEBHTQYJINYGAN-XECPIYGWSA-M
XLogP1.19
TPSA85.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate (CID 73347269) is sodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C1CCCCC1.[Na+].
What is the InChIKey of sodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is MEBHTQYJINYGAN-XECPIYGWSA-M. The full InChI is InChI=1S/C26H34FNO4.Na/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20;/h8-13,16-17,20-22,29-30H,3-7,14-15H2,1-2H3,(H,31,32);/q;+1/p-1/b13-12+;/t21-,22+;/m0./s1.
What are the key properties of sodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 465.54 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 73347269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).