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

C30H41NO8 — CID 70669103

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

[3-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 70669103) has the molecular formula C30H41NO8 and a molecular weight of 543.66 g/mol. Its IUPAC name is [3-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [3-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• PubChem CID: 70669103
• Molecular Formula: C30H41NO8
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.28
• IUPAC Name: [3-[(dihydroxyamino)oxymethyl]phenyl] (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)Oc1cccc(CON(O)O)c1
• InChI: InChI=1S/C30H41NO8/c32-24(16-15-22-9-4-3-5-10-22)17-18-27-26(28(33)20-29(27)34)13-6-1-2-7-14-30(35)39-25-12-8-11-23(19-25)21-38-31(36)37/h1,3-6,8-12,19,24,26-29,32-34,36-37H,2,7,13-18,20-21H2/b6-1-/t24-,26+,27+,28-,29+/m0/s1
• InChIKey: OQRLBMCUCDARQW-WEWVERJPSA-N
• XLogP: 4.35
• TPSA: 139.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.35
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 70669103) is [3-[(dihydroxyamino)oxymethyl]phenyl] (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 [3-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for [3-[(dihydroxyamino)oxymethyl]phenyl] (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)Oc1cccc(CON(O)O)c1.

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

The InChIKey is OQRLBMCUCDARQW-WEWVERJPSA-N. The full InChI is InChI=1S/C30H41NO8/c32-24(16-15-22-9-4-3-5-10-22)17-18-27-26(28(33)20-29(27)34)13-6-1-2-7-14-30(35)39-25-12-8-11-23(19-25)21-38-31(36)37/h1,3-6,8-12,19,24,26-29,32-34,36-37H,2,7,13-18,20-21H2/b6-1-/t24-,26+,27+,28-,29+/m0/s1.

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

[3-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 543.66 g/mol, XLogP of 4.35, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70669103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).