3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

C26H36F3NO9 — CID 70669019

About 3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 70669019) has the molecular formula C26H36F3NO9 and a molecular weight of 563.57 g/mol. Its IUPAC name is 3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: 3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 70669019
• Molecular Formula: C26H36F3NO9
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.23
• IUPAC Name: 3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)OCCCON(O)O
• InChI: InChI=1S/C26H36F3NO9/c27-26(28,29)18-7-5-8-20(15-18)38-17-19(31)11-12-22-21(23(32)16-24(22)33)9-3-1-2-4-10-25(34)37-13-6-14-39-30(35)36/h1,3,5,7-8,11-12,15,19,21-24,31-33,35-36H,2,4,6,9-10,13-14,16-17H2/b3-1-,12-11+/t19-,21-,22-,23+,24-/m1/s1
• InChIKey: HPHYIGPCYTVONG-FTWMQKTESA-N
• XLogP: 3.42
• TPSA: 149.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The IUPAC name of 3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (CID 70669019) is 3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for 3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for 3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)OCCCON(O)O.

What is the InChIKey of 3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The InChIKey is HPHYIGPCYTVONG-FTWMQKTESA-N. The full InChI is InChI=1S/C26H36F3NO9/c27-26(28,29)18-7-5-8-20(15-18)38-17-19(31)11-12-22-21(23(32)16-24(22)33)9-3-1-2-4-10-25(34)37-13-6-14-39-30(35)36/h1,3,5,7-8,11-12,15,19,21-24,31-33,35-36H,2,4,6,9-10,13-14,16-17H2/b3-1-,12-11+/t19-,21-,22-,23+,24-/m1/s1.

What are the key properties of 3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 563.57 g/mol, XLogP of 3.42, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70669019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).