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

C30H32FNaO4 — CID 45267440

IUPACsodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate
SMILESCCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c1.[Na+]
InChIInChI=1S/C30H33FO4.Na/c1-3-30(4-2,23-8-6-5-7-9-23)24-14-10-21(13-17-26(32)19-27(33)20-29(34)35)28(18-24)22-11-15-25(31)16-12-22;/h5-18,26-27,32-33H,3-4,19-20H2,1-2H3,(H,34,35);/q;+1/p-1/b17-13+;/t26-,27-;/m1./s1
InChIKeyUQXONPWEQVCACJ-TTZAKYJRSA-M
MW498.57 g/mol
LogP1.87
Rot. Bonds11

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

sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 45267440) has the molecular formula C30H32FNaO4 and a molecular weight of 498.57 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate
PubChem CID45267440
Molecular FormulaC30H32FNaO4
Molecular Weight498.57 g/mol
Exact Mass498.22
IUPAC Namesodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate
SMILESCCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c1.[Na+]
InChIInChI=1S/C30H33FO4.Na/c1-3-30(4-2,23-8-6-5-7-9-23)24-14-10-21(13-17-26(32)19-27(33)20-29(34)35)28(18-24)22-11-15-25(31)16-12-22;/h5-18,26-27,32-33H,3-4,19-20H2,1-2H3,(H,34,35);/q;+1/p-1/b17-13+;/t26-,27-;/m1./s1
InChIKeyUQXONPWEQVCACJ-TTZAKYJRSA-M
XLogP1.87
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 51.87
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-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate (CID 45267440) is sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate is CCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c1.[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is UQXONPWEQVCACJ-TTZAKYJRSA-M. The full InChI is InChI=1S/C30H33FO4.Na/c1-3-30(4-2,23-8-6-5-7-9-23)24-14-10-21(13-17-26(32)19-27(33)20-29(34)35)28(18-24)22-11-15-25(31)16-12-22;/h5-18,26-27,32-33H,3-4,19-20H2,1-2H3,(H,34,35);/q;+1/p-1/b17-13+;/t26-,27-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 498.57 g/mol, XLogP of 1.87, 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-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 45267440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).