3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate

C34H51F3N2O9 — CID 11158237

About 3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate

3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate (PubChem CID 11158237) has the molecular formula C34H51F3N2O9 and a molecular weight of 688.78 g/mol. Its IUPAC name is 3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: 3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate
• PubChem CID: 11158237
• Molecular Formula: C34H51F3N2O9
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.35
• IUPAC Name: 3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate
• SMILES: O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)OCCCN1CCC(CCCO[N+](=O)[O-])CC1
• InChI: InChI=1S/C34H51F3N2O9/c35-34(36,37)26-9-5-10-28(22-26)47-24-27(40)13-14-30-29(31(41)23-32(30)42)11-3-1-2-4-12-33(43)46-20-7-17-38-18-15-25(16-19-38)8-6-21-48-39(44)45/h1,3,5,9-10,22,25,27,29-32,40-42H,2,4,6-8,11-21,23-24H2/b3-1-/t27-,29-,30-,31+,32-/m1/s1
• InChIKey: SVRCJXPIYKFPOO-LCWWCELTSA-N
• XLogP: 5.33
• TPSA: 151.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.78
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate?

The IUPAC name of 3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate (CID 11158237) is 3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for 3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for 3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate is O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)OCCCN1CCC(CCCO[N+](=O)[O-])CC1.

What is the InChIKey of 3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate?

The InChIKey is SVRCJXPIYKFPOO-LCWWCELTSA-N. The full InChI is InChI=1S/C34H51F3N2O9/c35-34(36,37)26-9-5-10-28(22-26)47-24-27(40)13-14-30-29(31(41)23-32(30)42)11-3-1-2-4-12-33(43)46-20-7-17-38-18-15-25(16-19-38)8-6-21-48-39(44)45/h1,3,5,9-10,22,25,27,29-32,40-42H,2,4,6-8,11-21,23-24H2/b3-1-/t27-,29-,30-,31+,32-/m1/s1.

What are the key properties of 3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate?

3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate has a molecular weight of 688.78 g/mol, XLogP of 5.33, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 11158237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).