2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate

C27H46N2O9 — CID 91283668

About 2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate

2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate (PubChem CID 91283668) has the molecular formula C27H46N2O9 and a molecular weight of 542.67 g/mol. Its IUPAC name is 2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate.

Molecular Properties

• Compound Name: 2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate
• PubChem CID: 91283668
• Molecular Formula: C27H46N2O9
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.32
• IUPAC Name: 2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)NCC(=O)OCC(C)O[N+](=O)[O-])[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C27H46N2O9/c1-3-4-5-6-9-12-21(30)15-16-23-22(24(31)17-25(23)32)13-10-7-8-11-14-26(33)28-18-27(34)37-19-20(2)38-29(35)36/h7,10,20,22-25,31-32H,3-6,8-9,11-19H2,1-2H3,(H,28,33)/t20?,22-,23-,24+,25-/m1/s1
• InChIKey: RWZNCRCAWDTBOY-BKOMXBJOSA-N
• XLogP: 3.43
• TPSA: 165.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate?

The IUPAC name of 2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate (CID 91283668) is 2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate.

What is the SMILES notation for 2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate?

The canonical SMILES for 2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate is CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)NCC(=O)OCC(C)O[N+](=O)[O-])[C@@H](O)C[C@H]1O.

What is the InChIKey of 2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate?

The InChIKey is RWZNCRCAWDTBOY-BKOMXBJOSA-N. The full InChI is InChI=1S/C27H46N2O9/c1-3-4-5-6-9-12-21(30)15-16-23-22(24(31)17-25(23)32)13-10-7-8-11-14-26(33)28-18-27(34)37-19-20(2)38-29(35)36/h7,10,20,22-25,31-32H,3-6,8-9,11-19H2,1-2H3,(H,28,33)/t20?,22-,23-,24+,25-/m1/s1.

What are the key properties of 2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate?

2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate has a molecular weight of 542.67 g/mol, XLogP of 3.43, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate is sourced from PubChem (CID 91283668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).