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

C33H50N2O9 — CID 15941698

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

[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate (PubChem CID 15941698) has the molecular formula C33H50N2O9 and a molecular weight of 618.77 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate
• PubChem CID: 15941698
• Molecular Formula: C33H50N2O9
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.35
• IUPAC Name: [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)NC(C)C(=O)OCc2cccc(CO[N+](=O)[O-])c2)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C33H50N2O9/c1-3-4-5-6-9-15-27(36)18-19-29-28(30(37)21-31(29)38)16-10-7-8-11-17-32(39)34-24(2)33(40)43-22-25-13-12-14-26(20-25)23-44-35(41)42/h7,10,12-14,20,24,28-31,37-38H,3-6,8-9,11,15-19,21-23H2,1-2H3,(H,34,39)/b10-7-/t24?,28-,29-,30+,31-/m1/s1
• InChIKey: PJARKUCNPRSRQZ-FINXEZPLSA-N
• XLogP: 5.13
• TPSA: 165.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	5.13
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 [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate?

The IUPAC name of [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate (CID 15941698) is [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate.

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

The canonical SMILES for [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate is CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)NC(C)C(=O)OCc2cccc(CO[N+](=O)[O-])c2)[C@@H](O)C[C@H]1O.

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

The InChIKey is PJARKUCNPRSRQZ-FINXEZPLSA-N. The full InChI is InChI=1S/C33H50N2O9/c1-3-4-5-6-9-15-27(36)18-19-29-28(30(37)21-31(29)38)16-10-7-8-11-17-32(39)34-24(2)33(40)43-22-25-13-12-14-26(20-25)23-44-35(41)42/h7,10,12-14,20,24,28-31,37-38H,3-6,8-9,11,15-19,21-23H2,1-2H3,(H,34,39)/b10-7-/t24?,28-,29-,30+,31-/m1/s1.

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

[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate has a molecular weight of 618.77 g/mol, XLogP of 5.13, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate is sourced from PubChem (CID 15941698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).