4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate

C27H42N2O7 — CID 15942121

About 4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate

4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate (PubChem CID 15942121) has the molecular formula C27H42N2O7 and a molecular weight of 506.64 g/mol. Its IUPAC name is 4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate.

Molecular Properties

• Compound Name: 4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate
• PubChem CID: 15942121
• Molecular Formula: C27H42N2O7
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.30
• IUPAC Name: 4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate
• SMILES: O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)NCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C27H42N2O7/c30-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(31)20-26(24)32)12-6-1-2-7-13-27(33)28-18-8-9-19-36-29(34)35/h1,3-6,10-11,22-26,30-32H,2,7-9,12-20H2,(H,28,33)/b6-1-/t22-,23+,24+,25-,26+/m0/s1
• InChIKey: WFDCRVYOVXLLCY-UIEAZXIASA-N
• XLogP: 3.34
• TPSA: 142.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate?

The IUPAC name of 4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate (CID 15942121) is 4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate.

What is the SMILES notation for 4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate?

The canonical SMILES for 4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate is O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)NCCCCO[N+](=O)[O-].

What is the InChIKey of 4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate?

The InChIKey is WFDCRVYOVXLLCY-UIEAZXIASA-N. The full InChI is InChI=1S/C27H42N2O7/c30-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(31)20-26(24)32)12-6-1-2-7-13-27(33)28-18-8-9-19-36-29(34)35/h1,3-6,10-11,22-26,30-32H,2,7-9,12-20H2,(H,28,33)/b6-1-/t22-,23+,24+,25-,26+/m0/s1.

What are the key properties of 4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate?

4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate has a molecular weight of 506.64 g/mol, XLogP of 3.34, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate is sourced from PubChem (CID 15942121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).