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

C34H41FN2O8 — CID 11433569

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

[3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 11433569) has the molecular formula C34H41FN2O8 and a molecular weight of 624.71 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: [3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 11433569
• Molecular Formula: C34H41FN2O8
• Molecular Weight: 624.71 g/mol
• Exact Mass: 624.28
• IUPAC Name: [3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
• SMILES: COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OCc2cccc(CO[N+](=O)[O-])c2)c1-c1ccc(F)cc1
• InChI: InChI=1S/C34H41FN2O8/c1-21(2)33-29(32(25-9-11-26(35)12-10-25)30(20-43-5)34(36-33)22(3)4)14-13-27(38)16-28(39)17-31(40)44-18-23-7-6-8-24(15-23)19-45-37(41)42/h6-15,21-22,27-28,38-39H,16-20H2,1-5H3/b14-13+/t27-,28-/m1/s1
• InChIKey: ZLQKUEAXMIYXDH-QENFQLAYSA-N
• XLogP: 6.25
• TPSA: 141.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.71
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of [3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate (CID 11433569) is [3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for [3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for [3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate is COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OCc2cccc(CO[N+](=O)[O-])c2)c1-c1ccc(F)cc1.

What is the InChIKey of [3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is ZLQKUEAXMIYXDH-QENFQLAYSA-N. The full InChI is InChI=1S/C34H41FN2O8/c1-21(2)33-29(32(25-9-11-26(35)12-10-25)30(20-43-5)34(36-33)22(3)4)14-13-27(38)16-28(39)17-31(40)44-18-23-7-6-8-24(15-23)19-45-37(41)42/h6-15,21-22,27-28,38-39H,16-20H2,1-5H3/b14-13+/t27-,28-/m1/s1.

What are the key properties of [3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?

[3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 624.71 g/mol, XLogP of 6.25, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 11433569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).