N-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide

C42H85NO5 — CID 163083124

IUPACN-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(45)42(48)41(47)38(37-44)43-40(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h38-39,41-42,44-45,47-48H,3-37H2,1-2H3,(H,43,46)/t38-,39-,41+,42-/m0/s1
InChIKeyVVGIYYKRAMHVLU-MTIHKLKSSA-N
MW684.14 g/mol
LogP10.85
Rot. Bonds39

About N-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide

N-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide (PubChem CID 163083124) has the molecular formula C42H85NO5 and a molecular weight of 684.14 g/mol. Its IUPAC name is N-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide
PubChem CID163083124
Molecular FormulaC42H85NO5
Molecular Weight684.14 g/mol
Exact Mass683.64
IUPAC NameN-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(45)42(48)41(47)38(37-44)43-40(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h38-39,41-42,44-45,47-48H,3-37H2,1-2H3,(H,43,46)/t38-,39-,41+,42-/m0/s1
InChIKeyVVGIYYKRAMHVLU-MTIHKLKSSA-N
XLogP10.85
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.14
LogP ≤ 510.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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
Ceramide AP
CID 44625889
N-(hexadecanoyl)-sphinganine
CID 5283572
C20 Dihydroceramide
CID 5283574
N-(docosanoyl)-sphinganine
CID 5283575
Caprooyl Phytosphingosine
CID 10251295
Cer(d18:0/26:0)
CID 644245
N-tetracosanoylsphinganine
CID 5283577
N-(docosanoyl)-4R-hydroxysphinganine
CID 5322153
N-hexacosanoylphytosphingosine
CID 10417280

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide?
The IUPAC name of N-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide (CID 163083124) is N-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide.
What is the SMILES notation for N-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide?
The canonical SMILES for N-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide?
The InChIKey is VVGIYYKRAMHVLU-MTIHKLKSSA-N. The full InChI is InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(45)42(48)41(47)38(37-44)43-40(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h38-39,41-42,44-45,47-48H,3-37H2,1-2H3,(H,43,46)/t38-,39-,41+,42-/m0/s1.
What are the key properties of N-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide?
N-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide has a molecular weight of 684.14 g/mol, XLogP of 10.85, 39 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5S)-1,3,4,5-tetrahydroxytetracosan-2-yl]octadecanamide is sourced from PubChem (CID 163083124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).