N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-8-(4-fluorophenyl)octanamide

C67H92FNO8 — CID 163299947

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-8-(4-fluorophenyl)octanamide
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)CCCCCCCc1ccc(F)cc1
InChIInChI=1S/C67H92FNO8/c1-2-3-4-5-6-7-8-9-10-11-14-29-40-61(70)64(72)60(69-63(71)41-30-15-12-13-20-31-53-42-44-59(68)45-43-53)52-74-62-46-58(51-73-47-54-32-21-16-22-33-54)65(75-48-55-34-23-17-24-35-55)67(77-50-57-38-27-19-28-39-57)66(62)76-49-56-36-25-18-26-37-56/h16-19,21-28,32-39,42-45,58,60-62,64-67,70,72H,2-15,20,29-31,40-41,46-52H2,1H3,(H,69,71)/t58-,60+,61-,62+,64+,65+,66+,67+/m1/s1
InChIKeyNFNCSYVQXAAJEU-HNYIXYKTSA-N
MW1058.47 g/mol
LogP14.38
Rot. Bonds40

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]-8-(4-fluorophenyl)octanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-8-(4-fluorophenyl)octanamide (PubChem CID 163299947) has the molecular formula C67H92FNO8 and a molecular weight of 1058.47 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]-8-(4-fluorophenyl)octanamide.

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]-8-(4-fluorophenyl)octanamide
PubChem CID163299947
Molecular FormulaC67H92FNO8
Molecular Weight1058.47 g/mol
Exact Mass1057.68
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]-8-(4-fluorophenyl)octanamide
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)CCCCCCCc1ccc(F)cc1
InChIInChI=1S/C67H92FNO8/c1-2-3-4-5-6-7-8-9-10-11-14-29-40-61(70)64(72)60(69-63(71)41-30-15-12-13-20-31-53-42-44-59(68)45-43-53)52-74-62-46-58(51-73-47-54-32-21-16-22-33-54)65(75-48-55-34-23-17-24-35-55)67(77-50-57-38-27-19-28-39-57)66(62)76-49-56-36-25-18-26-37-56/h16-19,21-28,32-39,42-45,58,60-62,64-67,70,72H,2-15,20,29-31,40-41,46-52H2,1H3,(H,69,71)/t58-,60+,61-,62+,64+,65+,66+,67+/m1/s1
InChIKeyNFNCSYVQXAAJEU-HNYIXYKTSA-N
XLogP14.38
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.47
LogP ≤ 514.38
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]-8-(4-fluorophenyl)octanamide 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]-8-(4-fluorophenyl)octanamide?
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]-8-(4-fluorophenyl)octanamide (CID 163299947) 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]-8-(4-fluorophenyl)octanamide.
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]-8-(4-fluorophenyl)octanamide?
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]-8-(4-fluorophenyl)octanamide 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)CCCCCCCc1ccc(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]-8-(4-fluorophenyl)octanamide?
The InChIKey is NFNCSYVQXAAJEU-HNYIXYKTSA-N. The full InChI is InChI=1S/C67H92FNO8/c1-2-3-4-5-6-7-8-9-10-11-14-29-40-61(70)64(72)60(69-63(71)41-30-15-12-13-20-31-53-42-44-59(68)45-43-53)52-74-62-46-58(51-73-47-54-32-21-16-22-33-54)65(75-48-55-34-23-17-24-35-55)67(77-50-57-38-27-19-28-39-57)66(62)76-49-56-36-25-18-26-37-56/h16-19,21-28,32-39,42-45,58,60-62,64-67,70,72H,2-15,20,29-31,40-41,46-52H2,1H3,(H,69,71)/t58-,60+,61-,62+,64+,65+,66+,67+/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]-8-(4-fluorophenyl)octanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,2S,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxyoctadecan-2-yl]-8-(4-fluorophenyl)octanamide has a molecular weight of 1058.47 g/mol, XLogP of 14.38, 40 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]-8-(4-fluorophenyl)octanamide is sourced from PubChem (CID 163299947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).