2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate

C25H35ClN2O8 — CID 91311641

About 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate

2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate (PubChem CID 91311641) has the molecular formula C25H35ClN2O8 and a molecular weight of 527.01 g/mol. Its IUPAC name is 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate.

Molecular Properties

• Compound Name: 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate
• PubChem CID: 91311641
• Molecular Formula: C25H35ClN2O8
• Molecular Weight: 527.01 g/mol
• Exact Mass: 526.21
• IUPAC Name: 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate
• SMILES: CC(CO[N+](=O)[O-])NC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C25H35ClN2O8/c1-17(15-36-28(33)34)27-25(32)10-5-3-2-4-9-21-22(24(31)14-23(21)30)12-11-19(29)16-35-20-8-6-7-18(26)13-20/h2,4,6-8,11-13,17,19,21-24,29-31H,3,5,9-10,14-16H2,1H3,(H,27,32)/t17?,19-,21-,22-,23+,24-/m1/s1
• InChIKey: WUGNNMFQOLYDCS-HYGCEZRSSA-N
• XLogP: 2.82
• TPSA: 151.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.01
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate?

The IUPAC name of 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate (CID 91311641) is 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate.

What is the SMILES notation for 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate?

The canonical SMILES for 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate is CC(CO[N+](=O)[O-])NC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O.

What is the InChIKey of 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate?

The InChIKey is WUGNNMFQOLYDCS-HYGCEZRSSA-N. The full InChI is InChI=1S/C25H35ClN2O8/c1-17(15-36-28(33)34)27-25(32)10-5-3-2-4-9-21-22(24(31)14-23(21)30)12-11-19(29)16-35-20-8-6-7-18(26)13-20/h2,4,6-8,11-13,17,19,21-24,29-31H,3,5,9-10,14-16H2,1H3,(H,27,32)/t17?,19-,21-,22-,23+,24-/m1/s1.

What are the key properties of 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate?

2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate has a molecular weight of 527.01 g/mol, XLogP of 2.82, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate is sourced from PubChem (CID 91311641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).