N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

C49H41NO4 — CID 58123246

About N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (PubChem CID 58123246) has the molecular formula C49H41NO4 and a molecular weight of 707.87 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
• PubChem CID: 58123246
• Molecular Formula: C49H41NO4
• Molecular Weight: 707.87 g/mol
• Exact Mass: 707.30
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
• SMILES: C=CCC1O[C@@H](OC[C@H](NC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC)[C@H](O)CCCCCC)[C@H](C=C)C(C=C)[C@H]1C=C
• InChI: InChI=1S/C49H41NO4/c1-7-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-40-48(52)50-45(46(51)39-36-16-14-8-2)41-53-49-44(12-6)42(10-4)43(11-5)47(54-49)38-9-3/h9-12,42-47,49,51H,3-6,8,14,16,36,38-39,41H2,1-2H3,(H,50,52)/t42?,43-,44-,45+,46-,47?,49-/m1/s1
• InChIKey: WMDOKZVVACHYGY-HSORVAMUSA-N
• XLogP: 4.59
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.87
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (CID 58123246) is N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is C=CCC1O[C@@H](OC[C@H](NC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC)[C@H](O)CCCCCC)[C@H](C=C)C(C=C)[C@H]1C=C.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The InChIKey is WMDOKZVVACHYGY-HSORVAMUSA-N. The full InChI is InChI=1S/C49H41NO4/c1-7-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-40-48(52)50-45(46(51)39-36-16-14-8-2)41-53-49-44(12-6)42(10-4)43(11-5)47(54-49)38-9-3/h9-12,42-47,49,51H,3-6,8,14,16,36,38-39,41H2,1-2H3,(H,50,52)/t42?,43-,44-,45+,46-,47?,49-/m1/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide has a molecular weight of 707.87 g/mol, XLogP of 4.59, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is sourced from PubChem (CID 58123246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).