N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide

C70H105NO7 — CID 123437419

About N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide

N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide (PubChem CID 123437419) has the molecular formula C70H105NO7 and a molecular weight of 1072.61 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide
• PubChem CID: 123437419
• Molecular Formula: C70H105NO7
• Molecular Weight: 1072.61 g/mol
• Exact Mass: 1071.79
• IUPAC Name: N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H](O)C=CCC(C)(C)C
• InChI: InChI=1S/C70H105NO7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39-50-66(73)71-62(63(72)49-40-51-70(2,3)4)52-64-67(75-54-59-43-33-28-34-44-59)69(77-56-61-47-37-30-38-48-61)68(76-55-60-45-35-29-36-46-60)65(78-64)57-74-53-58-41-31-27-32-42-58/h27-38,40-49,62-65,67-69,72H,5-26,39,50-57H2,1-4H3,(H,71,73)/t62-,63+,64+,65+,67-,68-,69+/m0/s1
• InChIKey: DMORBFJJUULVGQ-RVMQWZIVSA-N
• XLogP: 17.34
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.61
LogP ≤ 5	17.34
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-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide (CID 123437419) is N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H](O)C=CCC(C)(C)C.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide?

The InChIKey is DMORBFJJUULVGQ-RVMQWZIVSA-N. The full InChI is InChI=1S/C70H105NO7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39-50-66(73)71-62(63(72)49-40-51-70(2,3)4)52-64-67(75-54-59-43-33-28-34-44-59)69(77-56-61-47-37-30-38-48-61)68(76-55-60-45-35-29-36-46-60)65(78-64)57-74-53-58-41-31-27-32-42-58/h27-38,40-49,62-65,67-69,72H,5-26,39,50-57H2,1-4H3,(H,71,73)/t62-,63+,64+,65+,67-,68-,69+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide?

N-[(2S,3R)-3-hydroxy-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide has a molecular weight of 1072.61 g/mol, XLogP of 17.34, 43 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-7,7-dimethyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oct-4-en-2-yl]hexacosanamide is sourced from PubChem (CID 123437419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).