6-(dihydroxyamino)oxyhexyl (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

C29H42F3NO9 — CID 70669015

About 6-(dihydroxyamino)oxyhexyl (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

6-(dihydroxyamino)oxyhexyl (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 70669015) has the molecular formula C29H42F3NO9 and a molecular weight of 605.65 g/mol. Its IUPAC name is 6-(dihydroxyamino)oxyhexyl (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: 6-(dihydroxyamino)oxyhexyl (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: 70669015
• Molecular Formula: C29H42F3NO9
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.28
• IUPAC Name: 6-(dihydroxyamino)oxyhexyl (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)OCCCCCCON(O)O
• InChI: InChI=1S/C29H42F3NO9/c30-29(31,32)21-10-9-11-23(18-21)41-20-22(34)14-15-25-24(26(35)19-27(25)36)12-5-1-2-6-13-28(37)40-16-7-3-4-8-17-42-33(38)39/h1,5,9-11,14-15,18,22,24-27,34-36,38-39H,2-4,6-8,12-13,16-17,19-20H2/b5-1-,15-14+/t22-,24-,25-,26+,27-/m1/s1
• InChIKey: OMSVBQCOZTXRRX-DVUHDDEVSA-N
• XLogP: 4.59
• TPSA: 149.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	4.59
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 6-(dihydroxyamino)oxyhexyl (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 6-(dihydroxyamino)oxyhexyl (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 70669015) is 6-(dihydroxyamino)oxyhexyl (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 6-(dihydroxyamino)oxyhexyl (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 6-(dihydroxyamino)oxyhexyl (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)OCCCCCCON(O)O.

What is the InChIKey of 6-(dihydroxyamino)oxyhexyl (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 OMSVBQCOZTXRRX-DVUHDDEVSA-N. The full InChI is InChI=1S/C29H42F3NO9/c30-29(31,32)21-10-9-11-23(18-21)41-20-22(34)14-15-25-24(26(35)19-27(25)36)12-5-1-2-6-13-28(37)40-16-7-3-4-8-17-42-33(38)39/h1,5,9-11,14-15,18,22,24-27,34-36,38-39H,2-4,6-8,12-13,16-17,19-20H2/b5-1-,15-14+/t22-,24-,25-,26+,27-/m1/s1.

What are the key properties of 6-(dihydroxyamino)oxyhexyl (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?

6-(dihydroxyamino)oxyhexyl (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 605.65 g/mol, XLogP of 4.59, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dihydroxyamino)oxyhexyl (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 70669015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).