N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide

C70H98FNO8 — CID 163299928

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1C[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCc1ccc(F)cc1
InChIInChI=1S/C70H98FNO8/c1-2-3-4-5-6-7-8-9-10-14-17-32-43-64(73)67(75)63(72-66(74)44-33-18-15-12-11-13-16-23-34-56-45-47-62(71)48-46-56)55-77-65-49-61(54-76-50-57-35-24-19-25-36-57)68(78-51-58-37-26-20-27-38-58)70(80-53-60-41-30-22-31-42-60)69(65)79-52-59-39-28-21-29-40-59/h19-22,24-31,35-42,45-48,61,63-65,67-70,73,75H,2-18,23,32-34,43-44,49-55H2,1H3,(H,72,74)/t61-,63+,64-,65+,67+,68+,69+,70+/m1/s1
InChIKeyINCQWDMIAJCPIM-ZQHYWXCDSA-N
MW1100.55 g/mol
LogP15.56
Rot. Bonds43

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide (PubChem CID 163299928) has the molecular formula C70H98FNO8 and a molecular weight of 1100.55 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide
PubChem CID163299928
Molecular FormulaC70H98FNO8
Molecular Weight1100.55 g/mol
Exact Mass1099.73
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1C[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCc1ccc(F)cc1
InChIInChI=1S/C70H98FNO8/c1-2-3-4-5-6-7-8-9-10-14-17-32-43-64(73)67(75)63(72-66(74)44-33-18-15-12-11-13-16-23-34-56-45-47-62(71)48-46-56)55-77-65-49-61(54-76-50-57-35-24-19-25-36-57)68(78-51-58-37-26-20-27-38-58)70(80-53-60-41-30-22-31-42-60)69(65)79-52-59-39-28-21-29-40-59/h19-22,24-31,35-42,45-48,61,63-65,67-70,73,75H,2-18,23,32-34,43-44,49-55H2,1H3,(H,72,74)/t61-,63+,64-,65+,67+,68+,69+,70+/m1/s1
InChIKeyINCQWDMIAJCPIM-ZQHYWXCDSA-N
XLogP15.56
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.55
LogP ≤ 515.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide (CID 163299928) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1C[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCc1ccc(F)cc1.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide?
The InChIKey is INCQWDMIAJCPIM-ZQHYWXCDSA-N. The full InChI is InChI=1S/C70H98FNO8/c1-2-3-4-5-6-7-8-9-10-14-17-32-43-64(73)67(75)63(72-66(74)44-33-18-15-12-11-13-16-23-34-56-45-47-62(71)48-46-56)55-77-65-49-61(54-76-50-57-35-24-19-25-36-57)68(78-51-58-37-26-20-27-38-58)70(80-53-60-41-30-22-31-42-60)69(65)79-52-59-39-28-21-29-40-59/h19-22,24-31,35-42,45-48,61,63-65,67-70,73,75H,2-18,23,32-34,43-44,49-55H2,1H3,(H,72,74)/t61-,63+,64-,65+,67+,68+,69+,70+/m1/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide has a molecular weight of 1100.55 g/mol, XLogP of 15.56, 43 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-11-(4-fluorophenyl)undecanamide is sourced from PubChem (CID 163299928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).