[2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate

C30H46N2O7 — CID 90937559

About [2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate

[2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate (PubChem CID 90937559) has the molecular formula C30H46N2O7 and a molecular weight of 546.71 g/mol. Its IUPAC name is [2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate.

Molecular Properties

• Compound Name: [2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate
• PubChem CID: 90937559
• Molecular Formula: C30H46N2O7
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.33
• IUPAC Name: [2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)NCc2ccccc2CO[N+](=O)[O-])[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C30H46N2O7/c1-2-3-4-5-8-15-25(33)18-19-27-26(28(34)20-29(27)35)16-9-6-7-10-17-30(36)31-21-23-13-11-12-14-24(23)22-39-32(37)38/h6,9,11-14,26-29,34-35H,2-5,7-8,10,15-22H2,1H3,(H,31,36)/t26-,27-,28+,29-/m1/s1
• InChIKey: PSERJUKKJGLHQQ-OVHUPFAXSA-N
• XLogP: 5.20
• TPSA: 139.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate?

The IUPAC name of [2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate (CID 90937559) is [2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate.

What is the SMILES notation for [2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate?

The canonical SMILES for [2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate is CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)NCc2ccccc2CO[N+](=O)[O-])[C@@H](O)C[C@H]1O.

What is the InChIKey of [2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate?

The InChIKey is PSERJUKKJGLHQQ-OVHUPFAXSA-N. The full InChI is InChI=1S/C30H46N2O7/c1-2-3-4-5-8-15-25(33)18-19-27-26(28(34)20-29(27)35)16-9-6-7-10-17-30(36)31-21-23-13-11-12-14-24(23)22-39-32(37)38/h6,9,11-14,26-29,34-35H,2-5,7-8,10,15-22H2,1H3,(H,31,36)/t26-,27-,28+,29-/m1/s1.

What are the key properties of [2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate?

[2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate has a molecular weight of 546.71 g/mol, XLogP of 5.20, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate is sourced from PubChem (CID 90937559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).