3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate

C33H59N3O7 — CID 91003716

About 3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate

3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate (PubChem CID 91003716) has the molecular formula C33H59N3O7 and a molecular weight of 609.85 g/mol. Its IUPAC name is 3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate.

Molecular Properties

• Compound Name: 3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate
• PubChem CID: 91003716
• Molecular Formula: C33H59N3O7
• Molecular Weight: 609.85 g/mol
• Exact Mass: 609.44
• IUPAC Name: 3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)NCCCN2CCC(CCCO[N+](=O)[O-])CC2)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C33H59N3O7/c1-2-3-4-5-8-14-28(37)17-18-30-29(31(38)26-32(30)39)15-9-6-7-10-16-33(40)34-21-12-22-35-23-19-27(20-24-35)13-11-25-43-36(41)42/h6,9,27,29-32,38-39H,2-5,7-8,10-26H2,1H3,(H,34,40)/t29-,30-,31+,32-/m1/s1
• InChIKey: NENDKTWODUBKAH-FEFKUCBWSA-N
• XLogP: 5.38
• TPSA: 142.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.85
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate?

The IUPAC name of 3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate (CID 91003716) is 3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate.

What is the SMILES notation for 3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate?

The canonical SMILES for 3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate is CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)NCCCN2CCC(CCCO[N+](=O)[O-])CC2)[C@@H](O)C[C@H]1O.

What is the InChIKey of 3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate?

The InChIKey is NENDKTWODUBKAH-FEFKUCBWSA-N. The full InChI is InChI=1S/C33H59N3O7/c1-2-3-4-5-8-14-28(37)17-18-30-29(31(38)26-32(30)39)15-9-6-7-10-16-33(40)34-21-12-22-35-23-19-27(20-24-35)13-11-25-43-36(41)42/h6,9,27,29-32,38-39H,2-5,7-8,10-26H2,1H3,(H,34,40)/t29-,30-,31+,32-/m1/s1.

What are the key properties of 3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate?

3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate has a molecular weight of 609.85 g/mol, XLogP of 5.38, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate is sourced from PubChem (CID 91003716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).