N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide

C85H111FN2O10 — CID 137439812

About N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide

N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide (PubChem CID 137439812) has the molecular formula C85H111FN2O10 and a molecular weight of 1339.82 g/mol. Its IUPAC name is N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide
• PubChem CID: 137439812
• Molecular Formula: C85H111FN2O10
• Molecular Weight: 1339.82 g/mol
• Exact Mass: 1338.82
• IUPAC Name: N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide
• SMILES: CCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCNC(=O)c1ccccc1F
• InChI: InChI=1S/C85H111FN2O10/c1-2-3-4-5-6-7-8-9-11-14-17-38-57-77(92-61-69-45-28-21-29-46-69)80(93-62-70-47-30-22-31-48-70)76(88-79(89)58-39-18-15-12-10-13-16-19-42-59-87-84(90)74-55-40-41-56-75(74)86)66-97-85-83(96-65-73-53-36-25-37-54-73)82(95-64-72-51-34-24-35-52-72)81(94-63-71-49-32-23-33-50-71)78(98-85)67-91-60-68-43-26-20-27-44-68/h20-37,40-41,43-56,76-78,80-83,85H,2-19,38-39,42,57-67H2,1H3,(H,87,90)(H,88,89)/t76-,77+,78+,80-,81-,82-,83+,85-/m0/s1
• InChIKey: XGWUXKFMWJIGPD-LZEXXATASA-N
• XLogP: 18.92
• TPSA: 132.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 51
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1339.82
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide?

The IUPAC name of N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide (CID 137439812) is N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide.

What is the SMILES notation for N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide?

The canonical SMILES for N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide is CCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCNC(=O)c1ccccc1F.

What is the InChIKey of N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide?

The InChIKey is XGWUXKFMWJIGPD-LZEXXATASA-N. The full InChI is InChI=1S/C85H111FN2O10/c1-2-3-4-5-6-7-8-9-11-14-17-38-57-77(92-61-69-45-28-21-29-46-69)80(93-62-70-47-30-22-31-48-70)76(88-79(89)58-39-18-15-12-10-13-16-19-42-59-87-84(90)74-55-40-41-56-75(74)86)66-97-85-83(96-65-73-53-36-25-37-54-73)82(95-64-72-51-34-24-35-52-72)81(94-63-71-49-32-23-33-50-71)78(98-85)67-91-60-68-43-26-20-27-44-68/h20-37,40-41,43-56,76-78,80-83,85H,2-19,38-39,42,57-67H2,1H3,(H,87,90)(H,88,89)/t76-,77+,78+,80-,81-,82-,83+,85-/m0/s1.

What are the key properties of N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide?

N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide has a molecular weight of 1339.82 g/mol, XLogP of 18.92, 51 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide is sourced from PubChem (CID 137439812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).