2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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

C27H38F3NO9S — CID 70669053

About 2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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

2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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 70669053) has the molecular formula C27H38F3NO9S and a molecular weight of 609.66 g/mol. Its IUPAC name is 2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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: 2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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: 70669053
• Molecular Formula: C27H38F3NO9S
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.22
• IUPAC Name: 2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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)OCCSCCON(O)O
• InChI: InChI=1S/C27H38F3NO9S/c28-27(29,30)19-6-5-7-21(16-19)39-18-20(32)10-11-23-22(24(33)17-25(23)34)8-3-1-2-4-9-26(35)38-12-14-41-15-13-40-31(36)37/h1,3,5-7,10-11,16,20,22-25,32-34,36-37H,2,4,8-9,12-15,17-18H2/b3-1-,11-10+/t20-,22-,23-,24+,25-/m1/s1
• InChIKey: JYMYHJCLDIHCRZ-IHCNRLCCSA-N
• XLogP: 3.76
• TPSA: 149.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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 2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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 70669053) is 2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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 2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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 2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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)OCCSCCON(O)O.

What is the InChIKey of 2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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 JYMYHJCLDIHCRZ-IHCNRLCCSA-N. The full InChI is InChI=1S/C27H38F3NO9S/c28-27(29,30)19-6-5-7-21(16-19)39-18-20(32)10-11-23-22(24(33)17-25(23)34)8-3-1-2-4-9-26(35)38-12-14-41-15-13-40-31(36)37/h1,3,5-7,10-11,16,20,22-25,32-34,36-37H,2,4,8-9,12-15,17-18H2/b3-1-,11-10+/t20-,22-,23-,24+,25-/m1/s1.

What are the key properties of 2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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?

2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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 609.66 g/mol, XLogP of 3.76, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dihydroxyamino)oxyethylsulfanyl]ethyl (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 70669053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).