[2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate

C32H39ClN2O10 — CID 15942539

About [2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate

[2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate (PubChem CID 15942539) has the molecular formula C32H39ClN2O10 and a molecular weight of 647.12 g/mol. Its IUPAC name is [2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: [2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate
• PubChem CID: 15942539
• Molecular Formula: C32H39ClN2O10
• Molecular Weight: 647.12 g/mol
• Exact Mass: 646.23
• IUPAC Name: [2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate
• SMILES: CC(NC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)C(=O)Oc1ccccc1CO[N+](=O)[O-]
• InChI: InChI=1S/C32H39ClN2O10/c1-21(32(40)45-30-13-7-6-9-22(30)19-44-35(41)42)34-31(39)14-5-3-2-4-12-26-27(29(38)18-28(26)37)16-15-24(36)20-43-25-11-8-10-23(33)17-25/h2,4,6-11,13,15-17,21,24,26-29,36-38H,3,5,12,14,18-20H2,1H3,(H,34,39)/b4-2-,16-15+/t21?,24-,26-,27-,28+,29-/m1/s1
• InChIKey: IGBIFIDJVLXQBT-MEKQPNGZSA-N
• XLogP: 3.93
• TPSA: 177.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.12
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate?

The IUPAC name of [2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate (CID 15942539) is [2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate.

What is the SMILES notation for [2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate?

The canonical SMILES for [2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate is CC(NC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)C(=O)Oc1ccccc1CO[N+](=O)[O-].

What is the InChIKey of [2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate?

The InChIKey is IGBIFIDJVLXQBT-MEKQPNGZSA-N. The full InChI is InChI=1S/C32H39ClN2O10/c1-21(32(40)45-30-13-7-6-9-22(30)19-44-35(41)42)34-31(39)14-5-3-2-4-12-26-27(29(38)18-28(26)37)16-15-24(36)20-43-25-11-8-10-23(33)17-25/h2,4,6-11,13,15-17,21,24,26-29,36-38H,3,5,12,14,18-20H2,1H3,(H,34,39)/b4-2-,16-15+/t21?,24-,26-,27-,28+,29-/m1/s1.

What are the key properties of [2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate?

[2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate has a molecular weight of 647.12 g/mol, XLogP of 3.93, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate is sourced from PubChem (CID 15942539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).