[4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate

C37H49NO11 — CID 142683951

About [4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate

[4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate (PubChem CID 142683951) has the molecular formula C37H49NO11 and a molecular weight of 683.80 g/mol. Its IUPAC name is [4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
• PubChem CID: 142683951
• Molecular Formula: C37H49NO11
• Molecular Weight: 683.80 g/mol
• Exact Mass: 683.33
• IUPAC Name: [4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
• SMILES: C=CC(=O)OC(c1ccc(OC(=O)CCC/C=C/CC2C(O)CC(O)C2CCC(O)CCc2ccccc2)cc1)C(CCO[N+](=O)[O-])OC
• InChI: InChI=1S/C37H49NO11/c1-3-35(42)49-37(34(46-2)23-24-47-38(44)45)27-16-20-29(21-17-27)48-36(43)14-10-5-4-9-13-30-31(33(41)25-32(30)40)22-19-28(39)18-15-26-11-7-6-8-12-26/h3-4,6-9,11-12,16-17,20-21,28,30-34,37,39-41H,1,5,10,13-15,18-19,22-25H2,2H3/b9-4+
• InChIKey: KRCRQKMISABTCO-RUDMXATFSA-N
• XLogP: 5.22
• TPSA: 174.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.80
LogP ≤ 5	5.22
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': 'Michael_acceptor_1', '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 [4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?

The IUPAC name of [4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate (CID 142683951) is [4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate.

What is the SMILES notation for [4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?

The canonical SMILES for [4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate is C=CC(=O)OC(c1ccc(OC(=O)CCC/C=C/CC2C(O)CC(O)C2CCC(O)CCc2ccccc2)cc1)C(CCO[N+](=O)[O-])OC.

What is the InChIKey of [4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?

The InChIKey is KRCRQKMISABTCO-RUDMXATFSA-N. The full InChI is InChI=1S/C37H49NO11/c1-3-35(42)49-37(34(46-2)23-24-47-38(44)45)27-16-20-29(21-17-27)48-36(43)14-10-5-4-9-13-30-31(33(41)25-32(30)40)22-19-28(39)18-15-26-11-7-6-8-12-26/h3-4,6-9,11-12,16-17,20-21,28,30-34,37,39-41H,1,5,10,13-15,18-19,22-25H2,2H3/b9-4+.

What are the key properties of [4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?

[4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate has a molecular weight of 683.80 g/mol, XLogP of 5.22, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methoxy-4-nitrooxy-1-prop-2-enoyloxybutyl)phenyl] (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 142683951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).