(Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

C29H37F3N2O13 — CID 145161918

About (Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (PubChem CID 145161918) has the molecular formula C29H37F3N2O13 and a molecular weight of 678.61 g/mol. Its IUPAC name is (Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
• PubChem CID: 145161918
• Molecular Formula: C29H37F3N2O13
• Molecular Weight: 678.61 g/mol
• Exact Mass: 678.22
• IUPAC Name: (Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
• SMILES: O=C(O)CCC/C=C\C[C@@H]1C(/C=C/[C@H](COc2cccc(C(F)(F)F)c2)OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C29H37F3N2O13/c30-29(31,32)19-7-5-8-20(15-19)44-17-21(46-28(39)12-6-9-22(47-34(42)43)18-45-33(40)41)13-14-24-23(25(35)16-26(24)36)10-3-1-2-4-11-27(37)38/h1,3,5,7-8,13-15,21-26,35-36H,2,4,6,9-12,16-18H2,(H,37,38)/b3-1-,14-13+/t21-,22?,23-,24?,25+,26-/m1/s1
• InChIKey: FFWSXVGWRJEZIN-UKNNZBBPSA-N
• XLogP: 4.07
• TPSA: 218.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.61
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 (Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (CID 145161918) is (Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1C(/C=C/[C@H](COc2cccc(C(F)(F)F)c2)OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@H](O)C[C@@H]1O.

What is the InChIKey of (Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?

The InChIKey is FFWSXVGWRJEZIN-UKNNZBBPSA-N. The full InChI is InChI=1S/C29H37F3N2O13/c30-29(31,32)19-7-5-8-20(15-19)44-17-21(46-28(39)12-6-9-22(47-34(42)43)18-45-33(40)41)13-14-24-23(25(35)16-26(24)36)10-3-1-2-4-11-27(37)38/h1,3,5,7-8,13-15,21-26,35-36H,2,4,6,9-12,16-18H2,(H,37,38)/b3-1-,14-13+/t21-,22?,23-,24?,25+,26-/m1/s1.

What are the key properties of (Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?

(Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 678.61 g/mol, XLogP of 4.07, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 145161918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).