N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

C50H43NO4 — CID 88591903

About N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (PubChem CID 88591903) has the molecular formula C50H43NO4 and a molecular weight of 721.90 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-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-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
• PubChem CID: 88591903
• Molecular Formula: C50H43NO4
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.32
• IUPAC Name: N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-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)CCCC(C)(C)C)C(C=C)[C@@H](C=C)[C@H]1C=C
• InChI: InChI=1S/C50H43NO4/c1-9-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-48(53)51-45(46(52)38-36-40-50(6,7)8)41-54-49-44(13-5)42(11-3)43(12-4)47(55-49)37-10-2/h10-13,42-47,49,52H,2-5,36-38,40-41H2,1,6-8H3,(H,51,53)/t42-,43+,44?,45-,46+,47?,49-/m0/s1
• InChIKey: LZACJQMOXOPABA-MEKZWEJPSA-N
• XLogP: 4.83
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.90
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-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-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (CID 88591903) is N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-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-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-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-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-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)CCCC(C)(C)C)C(C=C)[C@@H](C=C)[C@H]1C=C.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The InChIKey is LZACJQMOXOPABA-MEKZWEJPSA-N. The full InChI is InChI=1S/C50H43NO4/c1-9-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-48(53)51-45(46(52)38-36-40-50(6,7)8)41-54-49-44(13-5)42(11-3)43(12-4)47(55-49)37-10-2/h10-13,42-47,49,52H,2-5,36-38,40-41H2,1,6-8H3,(H,51,53)/t42-,43+,44?,45-,46+,47?,49-/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide has a molecular weight of 721.90 g/mol, XLogP of 4.83, 13 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-7,7-dimethyl-1-[(2S,4S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyoctan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is sourced from PubChem (CID 88591903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).