[2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate

C36H55NO11 — CID 123960054

About [2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate

[2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate (PubChem CID 123960054) has the molecular formula C36H55NO11 and a molecular weight of 677.83 g/mol. Its IUPAC name is [2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
• PubChem CID: 123960054
• Molecular Formula: C36H55NO11
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.38
• IUPAC Name: [2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)Oc2ccc(CCOC(=O)CCCCO[N+](=O)[O-])cc2OC)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C36H55NO11/c1-3-4-5-6-9-14-28(38)19-20-30-29(31(39)26-32(30)40)15-10-7-8-11-17-36(42)48-33-21-18-27(25-34(33)45-2)22-24-46-35(41)16-12-13-23-47-37(43)44/h7,10,18,21,25,29-32,39-40H,3-6,8-9,11-17,19-20,22-24,26H2,1-2H3/t29-,30-,31+,32-/m1/s1
• InChIKey: UGIWWLITYHWXTH-FEFKUCBWSA-N
• XLogP: 6.25
• TPSA: 171.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
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 [2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?

The IUPAC name of [2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate (CID 123960054) is [2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate.

What is the SMILES notation for [2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?

The canonical SMILES for [2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate is CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)Oc2ccc(CCOC(=O)CCCCO[N+](=O)[O-])cc2OC)[C@@H](O)C[C@H]1O.

What is the InChIKey of [2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?

The InChIKey is UGIWWLITYHWXTH-FEFKUCBWSA-N. The full InChI is InChI=1S/C36H55NO11/c1-3-4-5-6-9-14-28(38)19-20-30-29(31(39)26-32(30)40)15-10-7-8-11-17-36(42)48-33-21-18-27(25-34(33)45-2)22-24-46-35(41)16-12-13-23-47-37(43)44/h7,10,18,21,25,29-32,39-40H,3-6,8-9,11-17,19-20,22-24,26H2,1-2H3/t29-,30-,31+,32-/m1/s1.

What are the key properties of [2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?

[2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate has a molecular weight of 677.83 g/mol, XLogP of 6.25, 26 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 123960054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).