4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate

C27H48N2O7 — CID 90936682

About 4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate

4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate (PubChem CID 90936682) has the molecular formula C27H48N2O7 and a molecular weight of 512.69 g/mol. Its IUPAC name is 4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate.

Molecular Properties

• Compound Name: 4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate
• PubChem CID: 90936682
• Molecular Formula: C27H48N2O7
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.35
• IUPAC Name: 4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)N(C)CCCCO[N+](=O)[O-])[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C27H48N2O7/c1-3-4-5-6-9-14-22(30)17-18-24-23(25(31)21-26(24)32)15-10-7-8-11-16-27(33)28(2)19-12-13-20-36-29(34)35/h7,10,23-26,31-32H,3-6,8-9,11-21H2,1-2H3/t23-,24-,25+,26-/m1/s1
• InChIKey: ONTAGIDWUCHMRU-FXSWLTOZSA-N
• XLogP: 4.62
• TPSA: 130.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate?

The IUPAC name of 4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate (CID 90936682) is 4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate.

What is the SMILES notation for 4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate?

The canonical SMILES for 4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate is CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)N(C)CCCCO[N+](=O)[O-])[C@@H](O)C[C@H]1O.

What is the InChIKey of 4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate?

The InChIKey is ONTAGIDWUCHMRU-FXSWLTOZSA-N. The full InChI is InChI=1S/C27H48N2O7/c1-3-4-5-6-9-14-22(30)17-18-24-23(25(31)21-26(24)32)15-10-7-8-11-16-27(33)28(2)19-12-13-20-36-29(34)35/h7,10,23-26,31-32H,3-6,8-9,11-21H2,1-2H3/t23-,24-,25+,26-/m1/s1.

What are the key properties of 4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate?

4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate has a molecular weight of 512.69 g/mol, XLogP of 4.62, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl-methylamino]butyl nitrate is sourced from PubChem (CID 90936682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).