N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide

C42H85NO3 — CID 118797952

IUPACN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C42H85NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-25-24-26-29-32-35-39(3)5-2/h39-41,44-45H,4-38H2,1-3H3,(H,43,46)/t39?,40-,41+/m0/s1
InChIKeyWAJIHIOIIDMFCX-XRCKYFATSA-N
MW652.15 g/mol
LogP12.76
Rot. Bonds38

About N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide

N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide (PubChem CID 118797952) has the molecular formula C42H85NO3 and a molecular weight of 652.15 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide
PubChem CID118797952
Molecular FormulaC42H85NO3
Molecular Weight652.15 g/mol
Exact Mass651.65
IUPAC NameN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C42H85NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-25-24-26-29-32-35-39(3)5-2/h39-41,44-45H,4-38H2,1-3H3,(H,43,46)/t39?,40-,41+/m0/s1
InChIKeyWAJIHIOIIDMFCX-XRCKYFATSA-N
XLogP12.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.15
LogP ≤ 512.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ceramide 3
CID 9898642
Ceramide NG
CID 5283573
Hydroxypalmitoyl Sphinganine
CID 9959390
Cer(d18:0/26:0)
CID 644245
N-(hexadecanoyl)-sphinganine
CID 5283572
C20 Dihydroceramide
CID 5283574
N-(docosanoyl)-sphinganine
CID 5283575
N-tetracosanoylsphinganine
CID 5283577
Hydroxystearamide monoethanolamide
CID 97916
Isostearoyl monoispropanolamine
CID 15825518
N-(docosanoyl)-4R-hydroxysphinganine
CID 5322153
N-hexacosanoylphytosphingosine
CID 10417280

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide (CID 118797952) is N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide?
The InChIKey is WAJIHIOIIDMFCX-XRCKYFATSA-N. The full InChI is InChI=1S/C42H85NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-25-24-26-29-32-35-39(3)5-2/h39-41,44-45H,4-38H2,1-3H3,(H,43,46)/t39?,40-,41+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide?
N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide has a molecular weight of 652.15 g/mol, XLogP of 12.76, 38 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide is sourced from PubChem (CID 118797952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).