N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

C52H49NO3 — CID 129089035

IUPACN-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO)[C@H](OCc1ccccc1)[C@H](C)CCCCCCCCCCCCCC
InChIInChI=1S/C52H49NO3/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-41-45-51(55)53-50(46-54)52(56-47-49-43-39-37-40-44-49)48(3)42-38-35-33-31-29-17-15-13-11-9-7-5-2/h37,39-40,43-44,48,50,52,54H,5,7,9,11,13,15,17,29,31,33,35,38,42,46-47H2,1-3H3,(H,53,55)/t48-,50+,52-/m1/s1
InChIKeyWUSDRSZRHPDZQB-KPYPFJKESA-N
MW735.97 g/mol
LogP6.84
Rot. Bonds20

About N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (PubChem CID 129089035) has the molecular formula C52H49NO3 and a molecular weight of 735.97 g/mol. Its IUPAC name is N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

Molecular Properties

Compound NameN-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
PubChem CID129089035
Molecular FormulaC52H49NO3
Molecular Weight735.97 g/mol
Exact Mass735.37
IUPAC NameN-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO)[C@H](OCc1ccccc1)[C@H](C)CCCCCCCCCCCCCC
InChIInChI=1S/C52H49NO3/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-41-45-51(55)53-50(46-54)52(56-47-49-43-39-37-40-44-49)48(3)42-38-35-33-31-29-17-15-13-11-9-7-5-2/h37,39-40,43-44,48,50,52,54H,5,7,9,11,13,15,17,29,31,33,35,38,42,46-47H2,1-3H3,(H,53,55)/t48-,50+,52-/m1/s1
InChIKeyWUSDRSZRHPDZQB-KPYPFJKESA-N
XLogP6.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.97
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
CID 18007087
N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 118500420
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate
CID 57085302
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
(3R)-N-(10-hydroxydecyl)-3-phenylmethoxytetradecanamide
CID 161205386
N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide
CID 10373645
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
[(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate
CID 140598455
N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 88552574
(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid
CID 69261868

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?
The IUPAC name of N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (CID 129089035) is N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.
What is the SMILES notation for N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?
The canonical SMILES for N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO)[C@H](OCc1ccccc1)[C@H](C)CCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?
The InChIKey is WUSDRSZRHPDZQB-KPYPFJKESA-N. The full InChI is InChI=1S/C52H49NO3/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-41-45-51(55)53-50(46-54)52(56-47-49-43-39-37-40-44-49)48(3)42-38-35-33-31-29-17-15-13-11-9-7-5-2/h37,39-40,43-44,48,50,52,54H,5,7,9,11,13,15,17,29,31,33,35,38,42,46-47H2,1-3H3,(H,53,55)/t48-,50+,52-/m1/s1.
What are the key properties of N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?
N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide has a molecular weight of 735.97 g/mol, XLogP of 6.84, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is sourced from PubChem (CID 129089035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).