N-[9-[[(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]-9-oxononyl]-4-fluorobenzamide

C82H105FN2O10 — CID 137439853

IUPACN-[9-[[(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]-9-oxononyl]-4-fluorobenzamide
SMILESCCCCCCCCCCCCCC[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)CCCCCCCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C82H105FN2O10/c1-2-3-4-5-6-7-8-9-10-11-14-35-50-74(89-58-66-40-25-18-26-41-66)77(90-59-67-42-27-19-28-43-67)73(85-76(86)51-36-15-12-13-16-37-56-84-81(87)71-52-54-72(83)55-53-71)63-94-82-80(93-62-70-48-33-22-34-49-70)79(92-61-69-46-31-21-32-47-69)78(91-60-68-44-29-20-30-45-68)75(95-82)64-88-57-65-38-23-17-24-39-65/h17-34,38-49,52-55,73-75,77-80,82H,2-16,35-37,50-51,56-64H2,1H3,(H,84,87)(H,85,86)/t73-,74+,75+,77-,78-,79-,80+,82-/m0/s1
InChIKeyXIMUBNRVTXOEMO-UKEYPVELSA-N
MW1297.74 g/mol
LogP17.75
Rot. Bonds48

About N-[9-[[(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]-9-oxononyl]-4-fluorobenzamide

N-[9-[[(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]-9-oxononyl]-4-fluorobenzamide (PubChem CID 137439853) has the molecular formula C82H105FN2O10 and a molecular weight of 1297.74 g/mol. Its IUPAC name is N-[9-[[(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]-9-oxononyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[9-[[(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]-9-oxononyl]-4-fluorobenzamide
PubChem CID137439853
Molecular FormulaC82H105FN2O10
Molecular Weight1297.74 g/mol
Exact Mass1296.78
IUPAC NameN-[9-[[(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]-9-oxononyl]-4-fluorobenzamide
SMILESCCCCCCCCCCCCCC[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)CCCCCCCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C82H105FN2O10/c1-2-3-4-5-6-7-8-9-10-11-14-35-50-74(89-58-66-40-25-18-26-41-66)77(90-59-67-42-27-19-28-43-67)73(85-76(86)51-36-15-12-13-16-37-56-84-81(87)71-52-54-72(83)55-53-71)63-94-82-80(93-62-70-48-33-22-34-49-70)79(92-61-69-46-31-21-32-47-69)78(91-60-68-44-29-20-30-45-68)75(95-82)64-88-57-65-38-23-17-24-39-65/h17-34,38-49,52-55,73-75,77-80,82H,2-16,35-37,50-51,56-64H2,1H3,(H,84,87)(H,85,86)/t73-,74+,75+,77-,78-,79-,80+,82-/m0/s1
InChIKeyXIMUBNRVTXOEMO-UKEYPVELSA-N
XLogP17.75
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.74
LogP ≤ 517.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[9-[[(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]-9-oxononyl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[[(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]-9-oxononyl]-4-fluorobenzamide?
The IUPAC name of N-[9-[[(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]-9-oxononyl]-4-fluorobenzamide (CID 137439853) is N-[9-[[(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]-9-oxononyl]-4-fluorobenzamide.
What is the SMILES notation for N-[9-[[(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]-9-oxononyl]-4-fluorobenzamide?
The canonical SMILES for N-[9-[[(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]-9-oxononyl]-4-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)CCCCCCCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[9-[[(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]-9-oxononyl]-4-fluorobenzamide?
The InChIKey is XIMUBNRVTXOEMO-UKEYPVELSA-N. The full InChI is InChI=1S/C82H105FN2O10/c1-2-3-4-5-6-7-8-9-10-11-14-35-50-74(89-58-66-40-25-18-26-41-66)77(90-59-67-42-27-19-28-43-67)73(85-76(86)51-36-15-12-13-16-37-56-84-81(87)71-52-54-72(83)55-53-71)63-94-82-80(93-62-70-48-33-22-34-49-70)79(92-61-69-46-31-21-32-47-69)78(91-60-68-44-29-20-30-45-68)75(95-82)64-88-57-65-38-23-17-24-39-65/h17-34,38-49,52-55,73-75,77-80,82H,2-16,35-37,50-51,56-64H2,1H3,(H,84,87)(H,85,86)/t73-,74+,75+,77-,78-,79-,80+,82-/m0/s1.
What are the key properties of N-[9-[[(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]-9-oxononyl]-4-fluorobenzamide?
N-[9-[[(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]-9-oxononyl]-4-fluorobenzamide has a molecular weight of 1297.74 g/mol, XLogP of 17.75, 48 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[[(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]-9-oxononyl]-4-fluorobenzamide is sourced from PubChem (CID 137439853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).