N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide

C69H103NO7 — CID 123296744

About N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide

N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide (PubChem CID 123296744) has the molecular formula C69H103NO7 and a molecular weight of 1058.58 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide
• PubChem CID: 123296744
• Molecular Formula: C69H103NO7
• Molecular Weight: 1058.58 g/mol
• Exact Mass: 1057.77
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide
• SMILES: CCCCC=C[C@@H](O)[C@H](C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H103NO7/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-41-51-66(72)70-62(63(71)50-40-8-6-4-2)52-64-67(74-54-59-44-34-29-35-45-59)69(76-56-61-48-38-31-39-49-61)68(75-55-60-46-36-30-37-47-60)65(77-64)57-73-53-58-42-32-28-33-43-58/h28-40,42-50,62-65,67-69,71H,3-27,41,51-57H2,1-2H3,(H,70,72)/t62-,63+,64+,65+,67-,68-,69+/m0/s1
• InChIKey: JBHWHCRRZULLGL-RVMQWZIVSA-N
• XLogP: 17.09
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.58
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide (CID 123296744) is N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide is CCCCC=C[C@@H](O)[C@H](C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide?

The InChIKey is JBHWHCRRZULLGL-RVMQWZIVSA-N. The full InChI is InChI=1S/C69H103NO7/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-41-51-66(72)70-62(63(71)50-40-8-6-4-2)52-64-67(74-54-59-44-34-29-35-45-59)69(76-56-61-48-38-31-39-49-61)68(75-55-60-46-36-30-37-47-60)65(77-64)57-73-53-58-42-32-28-33-43-58/h28-40,42-50,62-65,67-69,71H,3-27,41,51-57H2,1-2H3,(H,70,72)/t62-,63+,64+,65+,67-,68-,69+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide?

N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide has a molecular weight of 1058.58 g/mol, XLogP of 17.09, 45 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide is sourced from PubChem (CID 123296744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).