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

C64H127NO3 — CID 57005666

IUPACN-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide
SMILESCCCCCCCCCCCCCCCC[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C64H127NO3/c1-3-5-7-9-11-13-15-17-34-37-41-45-49-53-57-62(61-66)65-64(68)60-56-52-48-44-40-36-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-35-39-43-47-51-55-59-63(67)58-54-50-46-42-38-33-16-14-12-10-8-6-4-2/h62,66H,3-61H2,1-2H3,(H,65,68)/t62-/m0/s1
InChIKeyLQZYNQYYTZPZHY-PNVGIOEQSA-N
MW958.72 g/mol
LogP21.70
Rot. Bonds61

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

N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide (PubChem CID 57005666) has the molecular formula C64H127NO3 and a molecular weight of 958.72 g/mol. Its IUPAC name is N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide
PubChem CID57005666
Molecular FormulaC64H127NO3
Molecular Weight958.72 g/mol
Exact Mass957.98
IUPAC NameN-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide
SMILESCCCCCCCCCCCCCCCC[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C64H127NO3/c1-3-5-7-9-11-13-15-17-34-37-41-45-49-53-57-62(61-66)65-64(68)60-56-52-48-44-40-36-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-35-39-43-47-51-55-59-63(67)58-54-50-46-42-38-33-16-14-12-10-8-6-4-2/h62,66H,3-61H2,1-2H3,(H,65,68)/t62-/m0/s1
InChIKeyLQZYNQYYTZPZHY-PNVGIOEQSA-N
XLogP21.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds61
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.72
LogP ≤ 521.70
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-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide
CID 57043708
N-[(2R)-1-hydroxyicosan-2-yl]-12-oxotricosanamide
CID 54249823
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-oxohexatetracontanamide?
The IUPAC name of N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide (CID 57005666) is N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide.
What is the SMILES notation for N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide?
The canonical SMILES for N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide is CCCCCCCCCCCCCCCC[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide?
The InChIKey is LQZYNQYYTZPZHY-PNVGIOEQSA-N. The full InChI is InChI=1S/C64H127NO3/c1-3-5-7-9-11-13-15-17-34-37-41-45-49-53-57-62(61-66)65-64(68)60-56-52-48-44-40-36-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-35-39-43-47-51-55-59-63(67)58-54-50-46-42-38-33-16-14-12-10-8-6-4-2/h62,66H,3-61H2,1-2H3,(H,65,68)/t62-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide?
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide has a molecular weight of 958.72 g/mol, XLogP of 21.70, 61 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-oxohexatetracontanamide is sourced from PubChem (CID 57005666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).