8-(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]octanamide

C74H98FNO8 — CID 163299921

IUPAC8-(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]octanamide
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)CCCCCCCc1ccc(F)cc1
InChIInChI=1S/C74H98FNO8/c1-2-3-4-5-6-7-8-9-10-11-14-32-45-68(79-53-60-35-22-16-23-36-60)72(82-55-62-39-26-18-27-40-62)67(76-70(78)46-33-15-12-13-21-34-59-47-49-66(75)50-48-59)58-80-69-51-65(52-77)71(81-54-61-37-24-17-25-38-61)74(84-57-64-43-30-20-31-44-64)73(69)83-56-63-41-28-19-29-42-63/h16-20,22-31,35-44,47-50,65,67-69,71-74,77H,2-15,21,32-34,45-46,51-58H2,1H3,(H,76,78)/t65-,67+,68-,69+,71+,72+,73+,74+/m1/s1
InChIKeyOXMWTDIFMDPGBX-ZHHWSMRQSA-N
MW1148.59 g/mol
LogP16.61
Rot. Bonds43

About 8-(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]octanamide

8-(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]octanamide (PubChem CID 163299921) has the molecular formula C74H98FNO8 and a molecular weight of 1148.59 g/mol. Its IUPAC name is 8-(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]octanamide.

Molecular Properties

Compound Name8-(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]octanamide
PubChem CID163299921
Molecular FormulaC74H98FNO8
Molecular Weight1148.59 g/mol
Exact Mass1147.73
IUPAC Name8-(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]octanamide
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)CCCCCCCc1ccc(F)cc1
InChIInChI=1S/C74H98FNO8/c1-2-3-4-5-6-7-8-9-10-11-14-32-45-68(79-53-60-35-22-16-23-36-60)72(82-55-62-39-26-18-27-40-62)67(76-70(78)46-33-15-12-13-21-34-59-47-49-66(75)50-48-59)58-80-69-51-65(52-77)71(81-54-61-37-24-17-25-38-61)74(84-57-64-43-30-20-31-44-64)73(69)83-56-63-41-28-19-29-42-63/h16-20,22-31,35-44,47-50,65,67-69,71-74,77H,2-15,21,32-34,45-46,51-58H2,1H3,(H,76,78)/t65-,67+,68-,69+,71+,72+,73+,74+/m1/s1
InChIKeyOXMWTDIFMDPGBX-ZHHWSMRQSA-N
XLogP16.61
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.59
LogP ≤ 516.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(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]octanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(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]octanamide?
The IUPAC name of 8-(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]octanamide (CID 163299921) is 8-(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]octanamide.
What is the SMILES notation for 8-(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]octanamide?
The canonical SMILES for 8-(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]octanamide 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)CCCCCCCc1ccc(F)cc1.
What is the InChIKey of 8-(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]octanamide?
The InChIKey is OXMWTDIFMDPGBX-ZHHWSMRQSA-N. The full InChI is InChI=1S/C74H98FNO8/c1-2-3-4-5-6-7-8-9-10-11-14-32-45-68(79-53-60-35-22-16-23-36-60)72(82-55-62-39-26-18-27-40-62)67(76-70(78)46-33-15-12-13-21-34-59-47-49-66(75)50-48-59)58-80-69-51-65(52-77)71(81-54-61-37-24-17-25-38-61)74(84-57-64-43-30-20-31-44-64)73(69)83-56-63-41-28-19-29-42-63/h16-20,22-31,35-44,47-50,65,67-69,71-74,77H,2-15,21,32-34,45-46,51-58H2,1H3,(H,76,78)/t65-,67+,68-,69+,71+,72+,73+,74+/m1/s1.
What are the key properties of 8-(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]octanamide?
8-(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]octanamide has a molecular weight of 1148.59 g/mol, XLogP of 16.61, 43 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(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]octanamide is sourced from PubChem (CID 163299921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).