N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide

C36H73NO3 — CID 5283573

IUPACN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1
InChIKeyKZTJQXAANJHSCE-OIDHKYIRSA-N
MW567.98 g/mol
LogP10.57
Rot. Bonds33

About N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide (PubChem CID 5283573) has the molecular formula C36H73NO3 and a molecular weight of 567.98 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide
PubChem CID5283573
Molecular FormulaC36H73NO3
Molecular Weight567.98 g/mol
Exact Mass567.56
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1
InChIKeyKZTJQXAANJHSCE-OIDHKYIRSA-N
XLogP10.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.98
LogP ≤ 510.57
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
N-Palmitoyldihydrosphingomyelin
CID 9939965
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
SM(d18:0/24:0)
CID 44260134
SM(d18:0/14:0)
CID 44260138
Hydroxypalmitoyl Sphinganine
CID 9959390
Ceramide AP
CID 44625889
CerP(d18:0/16:0)
CID 5283582

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide (CID 5283573) is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide?
The InChIKey is KZTJQXAANJHSCE-OIDHKYIRSA-N. The full InChI is InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide?
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide has a molecular weight of 567.98 g/mol, XLogP of 10.57, 33 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-dihydroxyoctadecan-2-yl]octadecanamide is sourced from PubChem (CID 5283573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).