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]-11-phenylundecanamide

C77H105NO8 — CID 163299941

IUPACN-[(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]-11-phenylundecanamide
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)CCCCCCCCCCc1ccccc1
InChIInChI=1S/C77H105NO8/c1-2-3-4-5-6-7-8-9-10-14-17-38-53-71(81-57-64-43-28-20-29-44-64)75(84-59-66-47-32-22-33-48-66)70(78-73(80)54-39-18-15-12-11-13-16-25-40-63-41-26-19-27-42-63)62-82-72-55-69(56-79)74(83-58-65-45-30-21-31-46-65)77(86-61-68-51-36-24-37-52-68)76(72)85-60-67-49-34-23-35-50-67/h19-24,26-37,41-52,69-72,74-77,79H,2-18,25,38-40,53-62H2,1H3,(H,78,80)/t69-,70+,71-,72+,74+,75+,76+,77+/m1/s1
InChIKeyGSGHLOGLTCKKTE-XOJOZQLASA-N
MW1172.69 g/mol
LogP17.64
Rot. Bonds46

About 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]-11-phenylundecanamide

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]-11-phenylundecanamide (PubChem CID 163299941) has the molecular formula C77H105NO8 and a molecular weight of 1172.69 g/mol. Its IUPAC name is 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]-11-phenylundecanamide.

Molecular Properties

Compound NameN-[(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]-11-phenylundecanamide
PubChem CID163299941
Molecular FormulaC77H105NO8
Molecular Weight1172.69 g/mol
Exact Mass1171.78
IUPAC NameN-[(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]-11-phenylundecanamide
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)CCCCCCCCCCc1ccccc1
InChIInChI=1S/C77H105NO8/c1-2-3-4-5-6-7-8-9-10-14-17-38-53-71(81-57-64-43-28-20-29-44-64)75(84-59-66-47-32-22-33-48-66)70(78-73(80)54-39-18-15-12-11-13-16-25-40-63-41-26-19-27-42-63)62-82-72-55-69(56-79)74(83-58-65-45-30-21-31-46-65)77(86-61-68-51-36-24-37-52-68)76(72)85-60-67-49-34-23-35-50-67/h19-24,26-37,41-52,69-72,74-77,79H,2-18,25,38-40,53-62H2,1H3,(H,78,80)/t69-,70+,71-,72+,74+,75+,76+,77+/m1/s1
InChIKeyGSGHLOGLTCKKTE-XOJOZQLASA-N
XLogP17.64
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.69
LogP ≤ 517.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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]-11-phenylundecanamide with MolForge

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Related Compounds

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]hexacosanamide
CID 163299917
N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide
CID 10373645
N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
CID 18007087
N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide
CID 139250682
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide
CID 25134762
N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide
CID 153423637
[(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate
CID 10396279
benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]carbamate
CID 146709881
N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide
CID 154965529
[(1S,2S,3R,4S)-2,3,4-tris(phenylmethoxy)cyclopentyl]methanol
CID 23245876
11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide
CID 70927626
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide
CID 25134807

Frequently Asked Questions

What is the IUPAC name of 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]-11-phenylundecanamide?
The IUPAC name of 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]-11-phenylundecanamide (CID 163299941) is 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]-11-phenylundecanamide.
What is the SMILES notation for 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]-11-phenylundecanamide?
The canonical SMILES for 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]-11-phenylundecanamide 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)CCCCCCCCCCc1ccccc1.
What is the InChIKey of 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]-11-phenylundecanamide?
The InChIKey is GSGHLOGLTCKKTE-XOJOZQLASA-N. The full InChI is InChI=1S/C77H105NO8/c1-2-3-4-5-6-7-8-9-10-14-17-38-53-71(81-57-64-43-28-20-29-44-64)75(84-59-66-47-32-22-33-48-66)70(78-73(80)54-39-18-15-12-11-13-16-25-40-63-41-26-19-27-42-63)62-82-72-55-69(56-79)74(83-58-65-45-30-21-31-46-65)77(86-61-68-51-36-24-37-52-68)76(72)85-60-67-49-34-23-35-50-67/h19-24,26-37,41-52,69-72,74-77,79H,2-18,25,38-40,53-62H2,1H3,(H,78,80)/t69-,70+,71-,72+,74+,75+,76+,77+/m1/s1.
What are the key properties of 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]-11-phenylundecanamide?
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]-11-phenylundecanamide has a molecular weight of 1172.69 g/mol, XLogP of 17.64, 46 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-11-phenylundecanamide is sourced from PubChem (CID 163299941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).