N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide

C62H123NO3 — CID 57043708

IUPACN-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide
SMILESCCCCCCCCCCCCCCCC[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C62H123NO3/c1-3-5-7-9-11-13-15-16-32-36-39-43-47-51-55-60(59-64)63-62(66)58-54-50-46-42-38-34-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-33-37-41-45-49-53-57-61(65)56-52-48-44-40-35-14-12-10-8-6-4-2/h60,64H,3-59H2,1-2H3,(H,63,66)/t60-/m0/s1
InChIKeyBIJSLZXGJFGZSF-WDLSKMLESA-N
MW930.67 g/mol
LogP20.92
Rot. Bonds59

About N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide

N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide (PubChem CID 57043708) has the molecular formula C62H123NO3 and a molecular weight of 930.67 g/mol. Its IUPAC name is N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide
PubChem CID57043708
Molecular FormulaC62H123NO3
Molecular Weight930.67 g/mol
Exact Mass929.95
IUPAC NameN-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide
SMILESCCCCCCCCCCCCCCCC[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C62H123NO3/c1-3-5-7-9-11-13-15-16-32-36-39-43-47-51-55-60(59-64)63-62(66)58-54-50-46-42-38-34-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-33-37-41-45-49-53-57-61(65)56-52-48-44-40-35-14-12-10-8-6-4-2/h60,64H,3-59H2,1-2H3,(H,63,66)/t60-/m0/s1
InChIKeyBIJSLZXGJFGZSF-WDLSKMLESA-N
XLogP20.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds59
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.67
LogP ≤ 520.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-hydroxyicosan-2-yl]-12-oxotricosanamide
CID 54249823
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide
CID 57005666
N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide
CID 54427121
N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide
CID 57156321
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301
N-(1-hydroxyhexan-2-yl)icos-11-enamide
CID 173265163
N-(1,4-dihydroxytetradecan-2-yl)tetradecanamide
CID 22971680
N-[(2R)-1,4-dihydroxytetradecan-2-yl]tetradecanamide
CID 59040546
N-[(2S)-1-hydroxybutan-2-yl]hexanamide
CID 104981701
N-pentan-3-yldocosanamide
CID 123339332
(3R)-N-[(2R)-1-hydroxyhexan-2-yl]-3-methyltetradecanamide
CID 88590856

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide?
The IUPAC name of N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide (CID 57043708) is N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide.
What is the SMILES notation for N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide?
The canonical SMILES for N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide is CCCCCCCCCCCCCCCC[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC.
What is the InChIKey of N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide?
The InChIKey is BIJSLZXGJFGZSF-WDLSKMLESA-N. The full InChI is InChI=1S/C62H123NO3/c1-3-5-7-9-11-13-15-16-32-36-39-43-47-51-55-60(59-64)63-62(66)58-54-50-46-42-38-34-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-33-37-41-45-49-53-57-61(65)56-52-48-44-40-35-14-12-10-8-6-4-2/h60,64H,3-59H2,1-2H3,(H,63,66)/t60-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide?
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide has a molecular weight of 930.67 g/mol, XLogP of 20.92, 59 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide is sourced from PubChem (CID 57043708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).