2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate

C38H47F3N2O12 — CID 89068954

About 2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate

2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 89068954) has the molecular formula C38H47F3N2O12 and a molecular weight of 780.79 g/mol. Its IUPAC name is 2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: 2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
• PubChem CID: 89068954
• Molecular Formula: C38H47F3N2O12
• Molecular Weight: 780.79 g/mol
• Exact Mass: 780.31
• IUPAC Name: 2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCCON(O)O)ccc1OC(=O)CNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C38H47F3N2O12/c1-52-34-22-26(13-18-36(48)53-19-20-54-43(50)51)12-17-33(34)55-37(49)24-42-35(47)10-5-3-2-4-9-29-30(32(46)23-31(29)45)16-15-28(44)14-11-25-7-6-8-27(21-25)38(39,40)41/h2,4,6-8,12-13,15-18,21-22,28-32,44-46,50-51H,3,5,9-11,14,19-20,23-24H2,1H3,(H,42,47)/b4-2-,16-15+,18-13+/t28-,29+,30+,31-,32+/m0/s1
• InChIKey: IHFMWMRMBXARNH-SSEZLVEBSA-N
• XLogP: 4.33
• TPSA: 204.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.79
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?

The IUPAC name of 2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate (CID 89068954) is 2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for 2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?

The canonical SMILES for 2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCCON(O)O)ccc1OC(=O)CNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.

What is the InChIKey of 2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?

The InChIKey is IHFMWMRMBXARNH-SSEZLVEBSA-N. The full InChI is InChI=1S/C38H47F3N2O12/c1-52-34-22-26(13-18-36(48)53-19-20-54-43(50)51)12-17-33(34)55-37(49)24-42-35(47)10-5-3-2-4-9-29-30(32(46)23-31(29)45)16-15-28(44)14-11-25-7-6-8-27(21-25)38(39,40)41/h2,4,6-8,12-13,15-18,21-22,28-32,44-46,50-51H,3,5,9-11,14,19-20,23-24H2,1H3,(H,42,47)/b4-2-,16-15+,18-13+/t28-,29+,30+,31-,32+/m0/s1.

What are the key properties of 2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?

2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 780.79 g/mol, XLogP of 4.33, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 89068954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).