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]-4-fluorobenzamide

C85H111FN2O10 — CID 137439779

IUPACN-[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]-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)CCCCCCCCCCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C85H111FN2O10/c1-2-3-4-5-6-7-8-9-11-14-17-38-53-77(92-61-69-43-28-21-29-44-69)80(93-62-70-45-30-22-31-46-70)76(88-79(89)54-39-18-15-12-10-13-16-19-40-59-87-84(90)74-55-57-75(86)58-56-74)66-97-85-83(96-65-73-51-36-25-37-52-73)82(95-64-72-49-34-24-35-50-72)81(94-63-71-47-32-23-33-48-71)78(98-85)67-91-60-68-41-26-20-27-42-68/h20-37,41-52,55-58,76-78,80-83,85H,2-19,38-40,53-54,59-67H2,1H3,(H,87,90)(H,88,89)/t76-,77+,78+,80-,81-,82-,83+,85-/m0/s1
InChIKeyJDQSJJVCMZAVCB-LZEXXATASA-N
MW1339.82 g/mol
LogP18.92
Rot. Bonds51

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]-4-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]-4-fluorobenzamide (PubChem CID 137439779) 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]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[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]-4-fluorobenzamide
PubChem CID137439779
Molecular FormulaC85H111FN2O10
Molecular Weight1339.82 g/mol
Exact Mass1338.82
IUPAC NameN-[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]-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)CCCCCCCCCCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C85H111FN2O10/c1-2-3-4-5-6-7-8-9-11-14-17-38-53-77(92-61-69-43-28-21-29-44-69)80(93-62-70-45-30-22-31-46-70)76(88-79(89)54-39-18-15-12-10-13-16-19-40-59-87-84(90)74-55-57-75(86)58-56-74)66-97-85-83(96-65-73-51-36-25-37-52-73)82(95-64-72-49-34-24-35-50-72)81(94-63-71-47-32-23-33-48-71)78(98-85)67-91-60-68-41-26-20-27-42-68/h20-37,41-52,55-58,76-78,80-83,85H,2-19,38-40,53-54,59-67H2,1H3,(H,87,90)(H,88,89)/t76-,77+,78+,80-,81-,82-,83+,85-/m0/s1
InChIKeyJDQSJJVCMZAVCB-LZEXXATASA-N
XLogP18.92
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds51
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001339.82
LogP ≤ 518.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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]-4-fluorobenzamide with MolForge

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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]-4-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]-4-fluorobenzamide (CID 137439779) 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]-4-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]-4-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]-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)CCCCCCCCCCCNC(=O)c1ccc(F)cc1.
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]-4-fluorobenzamide?
The InChIKey is JDQSJJVCMZAVCB-LZEXXATASA-N. The full InChI is InChI=1S/C85H111FN2O10/c1-2-3-4-5-6-7-8-9-11-14-17-38-53-77(92-61-69-43-28-21-29-44-69)80(93-62-70-45-30-22-31-46-70)76(88-79(89)54-39-18-15-12-10-13-16-19-40-59-87-84(90)74-55-57-75(86)58-56-74)66-97-85-83(96-65-73-51-36-25-37-52-73)82(95-64-72-49-34-24-35-50-72)81(94-63-71-47-32-23-33-48-71)78(98-85)67-91-60-68-41-26-20-27-42-68/h20-37,41-52,55-58,76-78,80-83,85H,2-19,38-40,53-54,59-67H2,1H3,(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]-4-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]-4-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]-4-fluorobenzamide is sourced from PubChem (CID 137439779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).