[2-(nitrooxymethyl)phenyl] 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propanoate

C32H48N2O9 — CID 90686322

About [2-(nitrooxymethyl)phenyl] 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propanoate

[2-(nitrooxymethyl)phenyl] 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propanoate (PubChem CID 90686322) has the molecular formula C32H48N2O9 and a molecular weight of 604.74 g/mol. Its IUPAC name is [2-(nitrooxymethyl)phenyl] 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propanoate.

Molecular Properties

• Compound Name: [2-(nitrooxymethyl)phenyl] 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propanoate
• PubChem CID: 90686322
• Molecular Formula: C32H48N2O9
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.34
• IUPAC Name: [2-(nitrooxymethyl)phenyl] 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propanoate
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)NC(C)C(=O)Oc2ccccc2CO[N+](=O)[O-])[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C32H48N2O9/c1-3-4-5-6-9-15-25(35)19-20-27-26(28(36)21-29(27)37)16-10-7-8-11-18-31(38)33-23(2)32(39)43-30-17-13-12-14-24(30)22-42-34(40)41/h7,10,12-14,17,23,26-29,36-37H,3-6,8-9,11,15-16,18-22H2,1-2H3,(H,33,38)/t23?,26-,27-,28+,29-/m1/s1
• InChIKey: CPBUTRUJICSXLJ-HFJVTLJMSA-N
• XLogP: 4.99
• TPSA: 165.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	4.99
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(nitrooxymethyl)phenyl] 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propanoate?

The IUPAC name of [2-(nitrooxymethyl)phenyl] 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propanoate (CID 90686322) is [2-(nitrooxymethyl)phenyl] 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propanoate.

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

The canonical SMILES for [2-(nitrooxymethyl)phenyl] 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propanoate is CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)NC(C)C(=O)Oc2ccccc2CO[N+](=O)[O-])[C@@H](O)C[C@H]1O.

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

The InChIKey is CPBUTRUJICSXLJ-HFJVTLJMSA-N. The full InChI is InChI=1S/C32H48N2O9/c1-3-4-5-6-9-15-25(35)19-20-27-26(28(36)21-29(27)37)16-10-7-8-11-18-31(38)33-23(2)32(39)43-30-17-13-12-14-24(30)22-42-34(40)41/h7,10,12-14,17,23,26-29,36-37H,3-6,8-9,11,15-16,18-22H2,1-2H3,(H,33,38)/t23?,26-,27-,28+,29-/m1/s1.

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

[2-(nitrooxymethyl)phenyl] 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propanoate has a molecular weight of 604.74 g/mol, XLogP of 4.99, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(nitrooxymethyl)phenyl] 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propanoate is sourced from PubChem (CID 90686322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).