1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate

C26H40N2O7 — CID 90817304

About 1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate

1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate (PubChem CID 90817304) has the molecular formula C26H40N2O7 and a molecular weight of 492.61 g/mol. Its IUPAC name is 1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate.

Molecular Properties

• Compound Name: 1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate
• PubChem CID: 90817304
• Molecular Formula: C26H40N2O7
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.28
• IUPAC Name: 1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate
• SMILES: CC(CNC(=O)CCCC=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)O[N+](=O)[O-]
• InChI: InChI=1S/C26H40N2O7/c1-19(35-28(33)34)18-27-26(32)12-8-3-2-7-11-22-23(25(31)17-24(22)30)16-15-21(29)14-13-20-9-5-4-6-10-20/h2,4-7,9-10,19,21-25,29-31H,3,8,11-18H2,1H3,(H,27,32)/t19?,21-,22+,23+,24-,25+/m0/s1
• InChIKey: POEQHEDCGOQCJU-WSYLJFEMSA-N
• XLogP: 2.95
• TPSA: 142.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
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 1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate?

The IUPAC name of 1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate (CID 90817304) is 1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate.

What is the SMILES notation for 1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate?

The canonical SMILES for 1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate is CC(CNC(=O)CCCC=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)O[N+](=O)[O-].

What is the InChIKey of 1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate?

The InChIKey is POEQHEDCGOQCJU-WSYLJFEMSA-N. The full InChI is InChI=1S/C26H40N2O7/c1-19(35-28(33)34)18-27-26(32)12-8-3-2-7-11-22-23(25(31)17-24(22)30)16-15-21(29)14-13-20-9-5-4-6-10-20/h2,4-7,9-10,19,21-25,29-31H,3,8,11-18H2,1H3,(H,27,32)/t19?,21-,22+,23+,24-,25+/m0/s1.

What are the key properties of 1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate?

1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate has a molecular weight of 492.61 g/mol, XLogP of 2.95, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate is sourced from PubChem (CID 90817304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).