11-(4-fluorophenyl)-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]undecanamide

C77H104FNO8 — CID 163299930

IUPAC11-(4-fluorophenyl)-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]undecanamide
SMILESCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1C[C@H](CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCc1ccc(F)cc1
InChIInChI=1S/C77H104FNO8/c1-2-3-4-5-6-7-8-9-10-14-17-35-48-71(82-56-63-38-25-19-26-39-63)75(85-58-65-42-29-21-30-43-65)70(79-73(81)49-36-18-15-12-11-13-16-24-37-62-50-52-69(78)53-51-62)61-83-72-54-68(55-80)74(84-57-64-40-27-20-28-41-64)77(87-60-67-46-33-23-34-47-67)76(72)86-59-66-44-31-22-32-45-66/h19-23,25-34,38-47,50-53,68,70-72,74-77,80H,2-18,24,35-37,48-49,54-61H2,1H3,(H,79,81)/t68-,70+,71-,72+,74+,75+,76+,77+/m1/s1
InChIKeyBQNSBROFZLILEB-ZDCGQMSRSA-N
MW1190.68 g/mol
LogP17.78
Rot. Bonds46

About 11-(4-fluorophenyl)-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]undecanamide

11-(4-fluorophenyl)-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]undecanamide (PubChem CID 163299930) has the molecular formula C77H104FNO8 and a molecular weight of 1190.68 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-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]undecanamide.

Molecular Properties

Compound Name11-(4-fluorophenyl)-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]undecanamide
PubChem CID163299930
Molecular FormulaC77H104FNO8
Molecular Weight1190.68 g/mol
Exact Mass1189.77
IUPAC Name11-(4-fluorophenyl)-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]undecanamide
SMILESCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1C[C@H](CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCc1ccc(F)cc1
InChIInChI=1S/C77H104FNO8/c1-2-3-4-5-6-7-8-9-10-14-17-35-48-71(82-56-63-38-25-19-26-39-63)75(85-58-65-42-29-21-30-43-65)70(79-73(81)49-36-18-15-12-11-13-16-24-37-62-50-52-69(78)53-51-62)61-83-72-54-68(55-80)74(84-57-64-40-27-20-28-41-64)77(87-60-67-46-33-23-34-47-67)76(72)86-59-66-44-31-22-32-45-66/h19-23,25-34,38-47,50-53,68,70-72,74-77,80H,2-18,24,35-37,48-49,54-61H2,1H3,(H,79,81)/t68-,70+,71-,72+,74+,75+,76+,77+/m1/s1
InChIKeyBQNSBROFZLILEB-ZDCGQMSRSA-N
XLogP17.78
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.68
LogP ≤ 517.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-(4-fluorophenyl)-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]undecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-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]undecanamide?
The IUPAC name of 11-(4-fluorophenyl)-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]undecanamide (CID 163299930) is 11-(4-fluorophenyl)-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]undecanamide.
What is the SMILES notation for 11-(4-fluorophenyl)-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]undecanamide?
The canonical SMILES for 11-(4-fluorophenyl)-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]undecanamide is CCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1C[C@H](CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCc1ccc(F)cc1.
What is the InChIKey of 11-(4-fluorophenyl)-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]undecanamide?
The InChIKey is BQNSBROFZLILEB-ZDCGQMSRSA-N. The full InChI is InChI=1S/C77H104FNO8/c1-2-3-4-5-6-7-8-9-10-14-17-35-48-71(82-56-63-38-25-19-26-39-63)75(85-58-65-42-29-21-30-43-65)70(79-73(81)49-36-18-15-12-11-13-16-24-37-62-50-52-69(78)53-51-62)61-83-72-54-68(55-80)74(84-57-64-40-27-20-28-41-64)77(87-60-67-46-33-23-34-47-67)76(72)86-59-66-44-31-22-32-45-66/h19-23,25-34,38-47,50-53,68,70-72,74-77,80H,2-18,24,35-37,48-49,54-61H2,1H3,(H,79,81)/t68-,70+,71-,72+,74+,75+,76+,77+/m1/s1.
What are the key properties of 11-(4-fluorophenyl)-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]undecanamide?
11-(4-fluorophenyl)-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]undecanamide has a molecular weight of 1190.68 g/mol, XLogP of 17.78, 46 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorophenyl)-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]undecanamide is sourced from PubChem (CID 163299930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).