N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide

C86H131NO8 — CID 163299917

About N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide

N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide (PubChem CID 163299917) has the molecular formula C86H131NO8 and a molecular weight of 1306.99 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
• PubChem CID: 163299917
• Molecular Formula: C86H131NO8
• Molecular Weight: 1306.99 g/mol
• Exact Mass: 1305.99
• IUPAC Name: N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C[C@H](CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCCCCCC)OCc1ccccc1
• InChI: InChI=1S/C86H131NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-52-64-82(89)87-79(84(93-69-75-57-45-38-46-58-75)80(90-67-73-53-41-36-42-54-73)63-51-34-32-30-28-16-14-12-10-8-6-4-2)72-91-81-65-78(66-88)83(92-68-74-55-43-37-44-56-74)86(95-71-77-61-49-40-50-62-77)85(81)94-70-76-59-47-39-48-60-76/h36-50,53-62,78-81,83-86,88H,3-35,51-52,63-72H2,1-2H3,(H,87,89)/t78-,79+,80-,81+,83+,84+,85+,86+/m1/s1
• InChIKey: WXKSLQNYSNPWAZ-RCAKUZFMSA-N
• XLogP: 22.27
• TPSA: 104.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 59
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1306.99
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide?

The IUPAC name of N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide (CID 163299917) is N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide.

What is the SMILES notation for N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide?

The canonical SMILES for N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C[C@H](CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCCCCCC)OCc1ccccc1.

What is the InChIKey of N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide?

The InChIKey is WXKSLQNYSNPWAZ-RCAKUZFMSA-N. The full InChI is InChI=1S/C86H131NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-52-64-82(89)87-79(84(93-69-75-57-45-38-46-58-75)80(90-67-73-53-41-36-42-54-73)63-51-34-32-30-28-16-14-12-10-8-6-4-2)72-91-81-65-78(66-88)83(92-68-74-55-43-37-44-56-74)86(95-71-77-61-49-40-50-62-77)85(81)94-70-76-59-47-39-48-60-76/h36-50,53-62,78-81,83-86,88H,3-35,51-52,63-72H2,1-2H3,(H,87,89)/t78-,79+,80-,81+,83+,84+,85+,86+/m1/s1.

What are the key properties of N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide?

N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide has a molecular weight of 1306.99 g/mol, XLogP of 22.27, 59 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide is sourced from PubChem (CID 163299917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).