[2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C53H69NO11 — CID 102366958

About [2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 102366958) has the molecular formula C53H69NO11 and a molecular weight of 896.13 g/mol. Its IUPAC name is [2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 102366958
• Molecular Formula: C53H69NO11
• Molecular Weight: 896.13 g/mol
• Exact Mass: 895.49
• IUPAC Name: [2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCNC(=O)Cc1ccc2ccc3cccc4ccc1c2c34
• InChI: InChI=1S/C53H69NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-46(57)62-36-42(37-63-53-52(61)51(60)50(59)44(35-55)65-53)64-47(58)26-20-18-21-33-54-45(56)34-41-30-29-40-28-27-38-23-22-24-39-31-32-43(41)49(40)48(38)39/h6-7,9-10,12-13,15-16,22-24,27-32,42,44,50-53,55,59-61H,2-5,8,11,14,17-21,25-26,33-37H2,1H3,(H,54,56)/b7-6-,10-9-,13-12-,16-15-/t42?,44-,50+,51+,52-,53-/m1/s1
• InChIKey: VORWJKFPTPELJA-HJGQQYJNSA-N
• XLogP: 8.22
• TPSA: 181.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.13
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 102366958) is [2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCNC(=O)Cc1ccc2ccc3cccc4ccc1c2c34.

What is the InChIKey of [2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is VORWJKFPTPELJA-HJGQQYJNSA-N. The full InChI is InChI=1S/C53H69NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-46(57)62-36-42(37-63-53-52(61)51(60)50(59)44(35-55)65-53)64-47(58)26-20-18-21-33-54-45(56)34-41-30-29-40-28-27-38-23-22-24-39-31-32-43(41)49(40)48(38)39/h6-7,9-10,12-13,15-16,22-24,27-32,42,44,50-53,55,59-61H,2-5,8,11,14,17-21,25-26,33-37H2,1H3,(H,54,56)/b7-6-,10-9-,13-12-,16-15-/t42?,44-,50+,51+,52-,53-/m1/s1.

What are the key properties of [2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 896.13 g/mol, XLogP of 8.22, 29 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 102366958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).