N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide

C55H107NO3 — CID 57156321

IUPACN-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CO)CCCCCCCCCCCCCCCC
InChIInChI=1S/C55H107NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-29-33-37-41-45-49-54(58)50-46-42-38-34-30-26-27-31-35-39-43-47-51-55(59)56-53(52-57)48-44-40-36-32-28-24-18-16-14-12-10-8-6-4-2/h17,19,53,57H,3-16,18,20-52H2,1-2H3,(H,56,59)/t53-/m0/s1
InChIKeyBHHOIHDFXNYCGP-DTSDQNDWSA-N
MW830.46 g/mol
LogP17.96
Rot. Bonds51

About N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide

N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide (PubChem CID 57156321) has the molecular formula C55H107NO3 and a molecular weight of 830.46 g/mol. Its IUPAC name is N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide
PubChem CID57156321
Molecular FormulaC55H107NO3
Molecular Weight830.46 g/mol
Exact Mass829.83
IUPAC NameN-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CO)CCCCCCCCCCCCCCCC
InChIInChI=1S/C55H107NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-29-33-37-41-45-49-54(58)50-46-42-38-34-30-26-27-31-35-39-43-47-51-55(59)56-53(52-57)48-44-40-36-32-28-24-18-16-14-12-10-8-6-4-2/h17,19,53,57H,3-16,18,20-52H2,1-2H3,(H,56,59)/t53-/m0/s1
InChIKeyBHHOIHDFXNYCGP-DTSDQNDWSA-N
XLogP17.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds51
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.46
LogP ≤ 517.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
N-(1-hydroxyhexan-2-yl)icos-11-enamide
CID 173265163
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide
CID 57043708
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
(9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide
CID 143858807
N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide
CID 123156271
(E)-triacont-15-ene-8,23-dione
CID 11849500
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide?
The IUPAC name of N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide (CID 57156321) is N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide.
What is the SMILES notation for N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide?
The canonical SMILES for N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide is CCCCCCCCC=CCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CO)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide?
The InChIKey is BHHOIHDFXNYCGP-DTSDQNDWSA-N. The full InChI is InChI=1S/C55H107NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-29-33-37-41-45-49-54(58)50-46-42-38-34-30-26-27-31-35-39-43-47-51-55(59)56-53(52-57)48-44-40-36-32-28-24-18-16-14-12-10-8-6-4-2/h17,19,53,57H,3-16,18,20-52H2,1-2H3,(H,56,59)/t53-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide?
N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide has a molecular weight of 830.46 g/mol, XLogP of 17.96, 51 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]-16-oxoheptatriacont-28-enamide is sourced from PubChem (CID 57156321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).