[2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

C31H43NO8 — CID 70669118

About [2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

[2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 70669118) has the molecular formula C31H43NO8 and a molecular weight of 557.68 g/mol. Its IUPAC name is [2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• PubChem CID: 70669118
• Molecular Formula: C31H43NO8
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.30
• IUPAC Name: [2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• SMILES: O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCc1ccccc1CON(O)O
• InChI: InChI=1S/C31H43NO8/c33-26(17-16-23-10-4-3-5-11-23)18-19-28-27(29(34)20-30(28)35)14-6-1-2-7-15-31(36)39-21-24-12-8-9-13-25(24)22-40-32(37)38/h1,3-6,8-13,26-30,33-35,37-38H,2,7,14-22H2/b6-1-/t26-,27+,28+,29-,30+/m0/s1
• InChIKey: HRJNIGKIBOMIKR-UZPPQERISA-N
• XLogP: 4.49
• TPSA: 139.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The IUPAC name of [2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 70669118) is [2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for [2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for [2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCc1ccccc1CON(O)O.

What is the InChIKey of [2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The InChIKey is HRJNIGKIBOMIKR-UZPPQERISA-N. The full InChI is InChI=1S/C31H43NO8/c33-26(17-16-23-10-4-3-5-11-23)18-19-28-27(29(34)20-30(28)35)14-6-1-2-7-15-31(36)39-21-24-12-8-9-13-25(24)22-40-32(37)38/h1,3-6,8-13,26-30,33-35,37-38H,2,7,14-22H2/b6-1-/t26-,27+,28+,29-,30+/m0/s1.

What are the key properties of [2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

[2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 557.68 g/mol, XLogP of 4.49, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70669118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).