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

C37H49NO11 — CID 68596357

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

[2-methoxy-4-[(1R)-4-nitrooxy-1-prop-2-enoyloxybutyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate (PubChem CID 68596357) has the molecular formula C37H49NO11 and a molecular weight of 683.80 g/mol. Its IUPAC name is [2-methoxy-4-[(1R)-4-nitrooxy-1-prop-2-enoyloxybutyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(1R)-4-nitrooxy-1-prop-2-enoyloxybutyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
• PubChem CID: 68596357
• Molecular Formula: C37H49NO11
• Molecular Weight: 683.80 g/mol
• Exact Mass: 683.33
• IUPAC Name: [2-methoxy-4-[(1R)-4-nitrooxy-1-prop-2-enoyloxybutyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
• SMILES: C=CC(=O)O[C@H](CCCO[N+](=O)[O-])c1ccc(OC(=O)CCC/C=C\C[C@@H]2[C@@H](CCC(O)CCc3ccccc3)[C@H](O)C[C@@H]2O)c(OC)c1
• InChI: InChI=1S/C37H49NO11/c1-3-36(42)48-33(15-11-23-47-38(44)45)27-18-22-34(35(24-27)46-2)49-37(43)16-10-5-4-9-14-29-30(32(41)25-31(29)40)21-20-28(39)19-17-26-12-7-6-8-13-26/h3-4,6-9,12-13,18,22,24,28-33,39-41H,1,5,10-11,14-17,19-21,23,25H2,2H3/b9-4-/t28?,29-,30-,31+,32-,33-/m1/s1
• InChIKey: ONZSZVGCDMRUAR-UMAVEBMKSA-N
• XLogP: 5.61
• 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	5.61
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 [2-methoxy-4-[(1R)-4-nitrooxy-1-prop-2-enoyloxybutyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?

The IUPAC name of [2-methoxy-4-[(1R)-4-nitrooxy-1-prop-2-enoyloxybutyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate (CID 68596357) is [2-methoxy-4-[(1R)-4-nitrooxy-1-prop-2-enoyloxybutyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate.

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

The canonical SMILES for [2-methoxy-4-[(1R)-4-nitrooxy-1-prop-2-enoyloxybutyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate is C=CC(=O)O[C@H](CCCO[N+](=O)[O-])c1ccc(OC(=O)CCC/C=C\C[C@@H]2[C@@H](CCC(O)CCc3ccccc3)[C@H](O)C[C@@H]2O)c(OC)c1.

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

The InChIKey is ONZSZVGCDMRUAR-UMAVEBMKSA-N. The full InChI is InChI=1S/C37H49NO11/c1-3-36(42)48-33(15-11-23-47-38(44)45)27-18-22-34(35(24-27)46-2)49-37(43)16-10-5-4-9-14-29-30(32(41)25-31(29)40)21-20-28(39)19-17-26-12-7-6-8-13-26/h3-4,6-9,12-13,18,22,24,28-33,39-41H,1,5,10-11,14-17,19-21,23,25H2,2H3/b9-4-/t28?,29-,30-,31+,32-,33-/m1/s1.

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

[2-methoxy-4-[(1R)-4-nitrooxy-1-prop-2-enoyloxybutyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate has a molecular weight of 683.80 g/mol, XLogP of 5.61, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(1R)-4-nitrooxy-1-prop-2-enoyloxybutyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 68596357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).