[(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate

C31H46N2O8 — CID 123591994

About [(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate

[(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate (PubChem CID 123591994) has the molecular formula C31H46N2O8 and a molecular weight of 574.72 g/mol. Its IUPAC name is [(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate.

Molecular Properties

• Compound Name: [(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate
• PubChem CID: 123591994
• Molecular Formula: C31H46N2O8
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.33
• IUPAC Name: [(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate
• SMILES: CCNC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@H](CCc2ccccc2)OC(=O)CCC[C@@H](C)O[N+](=O)[O-])[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C31H46N2O8/c1-3-32-30(36)16-10-5-4-9-15-26-27(29(35)22-28(26)34)21-20-25(19-18-24-13-7-6-8-14-24)40-31(37)17-11-12-23(2)41-33(38)39/h4,6-9,13-14,20-21,23,25-29,34-35H,3,5,10-12,15-19,22H2,1-2H3,(H,32,36)/t23-,25+,26-,27-,28+,29-/m1/s1
• InChIKey: QMGOYPYEMKFDEA-JPHGTZNFSA-N
• XLogP: 4.46
• TPSA: 148.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
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 [(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate?

The IUPAC name of [(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate (CID 123591994) is [(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate.

What is the SMILES notation for [(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate?

The canonical SMILES for [(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate is CCNC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@H](CCc2ccccc2)OC(=O)CCC[C@@H](C)O[N+](=O)[O-])[C@H](O)C[C@@H]1O.

What is the InChIKey of [(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate?

The InChIKey is QMGOYPYEMKFDEA-JPHGTZNFSA-N. The full InChI is InChI=1S/C31H46N2O8/c1-3-32-30(36)16-10-5-4-9-15-26-27(29(35)22-28(26)34)21-20-25(19-18-24-13-7-6-8-14-24)40-31(37)17-11-12-23(2)41-33(38)39/h4,6-9,13-14,20-21,23,25-29,34-35H,3,5,10-12,15-19,22H2,1-2H3,(H,32,36)/t23-,25+,26-,27-,28+,29-/m1/s1.

What are the key properties of [(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate?

[(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate has a molecular weight of 574.72 g/mol, XLogP of 4.46, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate is sourced from PubChem (CID 123591994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).