[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C35H44ClNO11 — CID 58963235

About [4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 58963235) has the molecular formula C35H44ClNO11 and a molecular weight of 690.19 g/mol. Its IUPAC name is [4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
• PubChem CID: 58963235
• Molecular Formula: C35H44ClNO11
• Molecular Weight: 690.19 g/mol
• Exact Mass: 689.26
• IUPAC Name: [4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
• SMILES: O=C(CCCCO[N+](=O)[O-])OCCc1ccc(OC(=O)CCC/C=C\C[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cccc(Cl)c3)[C@H](O)C[C@@H]2O)cc1
• InChI: InChI=1S/C35H44ClNO11/c36-26-8-7-9-29(22-26)46-24-27(38)15-18-31-30(32(39)23-33(31)40)10-3-1-2-4-12-35(42)48-28-16-13-25(14-17-28)19-21-45-34(41)11-5-6-20-47-37(43)44/h1,3,7-9,13-18,22,27,30-33,38-40H,2,4-6,10-12,19-21,23-24H2/b3-1-,18-15+/t27-,30-,31-,32+,33-/m1/s1
• InChIKey: GUMOPHCBESZECO-HXVYRMKXSA-N
• XLogP: 5.18
• TPSA: 174.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.19
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 [4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

The IUPAC name of [4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 58963235) is [4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

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

The canonical SMILES for [4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is O=C(CCCCO[N+](=O)[O-])OCCc1ccc(OC(=O)CCC/C=C\C[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cccc(Cl)c3)[C@H](O)C[C@@H]2O)cc1.

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

The InChIKey is GUMOPHCBESZECO-HXVYRMKXSA-N. The full InChI is InChI=1S/C35H44ClNO11/c36-26-8-7-9-29(22-26)46-24-27(38)15-18-31-30(32(39)23-33(31)40)10-3-1-2-4-12-35(42)48-28-16-13-25(14-17-28)19-21-45-34(41)11-5-6-20-47-37(43)44/h1,3,7-9,13-18,22,27,30-33,38-40H,2,4-6,10-12,19-21,23-24H2/b3-1-,18-15+/t27-,30-,31-,32+,33-/m1/s1.

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

[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 690.19 g/mol, XLogP of 5.18, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 58963235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).