N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide

C77H115NO4 — CID 20596938

IUPACN-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[C@@H]([C@@H](CCCCCCCCCCCCCC)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChIInChI=1S/C77H115NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-52-64-75(79)78-73(67-82-77(70-57-45-38-46-58-70,71-59-47-39-48-60-71)72-61-49-40-50-62-72)76(81-66-69-55-43-37-44-56-69)74(80-65-68-53-41-36-42-54-68)63-51-34-32-30-28-16-14-12-10-8-6-4-2/h36-50,53-62,73-74,76H,3-35,51-52,63-67H2,1-2H3,(H,78,79)/t73-,74+,76-/m0/s1
InChIKeyHLHZYUPLEGZJFS-HCCOJWHXSA-N
MW1118.70 g/mol
LogP26.90
Rot. Bonds52

About N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide

N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide (PubChem CID 20596938) has the molecular formula C77H115NO4 and a molecular weight of 1118.70 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide
PubChem CID20596938
Molecular FormulaC77H115NO4
Molecular Weight1118.70 g/mol
Exact Mass1117.88
IUPAC NameN-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[C@@H]([C@@H](CCCCCCCCCCCCCC)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChIInChI=1S/C77H115NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-52-64-75(79)78-73(67-82-77(70-57-45-38-46-58-70,71-59-47-39-48-60-71)72-61-49-40-50-62-72)76(81-66-69-55-43-37-44-56-69)74(80-65-68-53-41-36-42-54-68)63-51-34-32-30-28-16-14-12-10-8-6-4-2/h36-50,53-62,73-74,76H,3-35,51-52,63-67H2,1-2H3,(H,78,79)/t73-,74+,76-/m0/s1
InChIKeyHLHZYUPLEGZJFS-HCCOJWHXSA-N
XLogP26.90
TPSA56.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms82
Complexity1360

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.70
LogP ≤ 526.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide (CID 20596938) is N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[C@@H]([C@@H](CCCCCCCCCCCCCC)OCC4=CC=CC=C4)OCC5=CC=CC=C5.
What is the InChIKey of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide?
The InChIKey is HLHZYUPLEGZJFS-HCCOJWHXSA-N. The full InChI is InChI=1S/C77H115NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-52-64-75(79)78-73(67-82-77(70-57-45-38-46-58-70,71-59-47-39-48-60-71)72-61-49-40-50-62-72)76(81-66-69-55-43-37-44-56-69)74(80-65-68-53-41-36-42-54-68)63-51-34-32-30-28-16-14-12-10-8-6-4-2/h36-50,53-62,73-74,76H,3-35,51-52,63-67H2,1-2H3,(H,78,79)/t73-,74+,76-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide?
N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide has a molecular weight of 1118.70 g/mol, XLogP of 26.90, 52 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]hexacosanamide is sourced from PubChem (CID 20596938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).